ma 02139 keivan esfarjani - delaware physicsglyde/students/cvkei1.pdf · cv of keivan esfarjani...

CV of Keivan Esfarjani

KEIVAN ESFARJANI

77 MASSACHUSETTS AVE., CAMBRIDGE MA 02139

[email protected] (617) 715-4045

http://web.mit.edu/kei1/www/index.html

RESEARCH INTERESTS

Modeling and simulation of heat, charge and spin transport in nanostructured materials, design of novel materials for energy conversion and storage, unification of radiation and conduction, stability of nanoclusters, properties of carbon-based materials.

EDUCATION

Ph. D. in theoretical Condensed-Matter Physics 87 – 91 University of Delaware, Newark, DE, GPA 4.0/4.0 Dissertation: Study of quantum melting in 2D, application to Coulomb systems.

“DEA” (Equivalent to M. Sc.) in Solid-State Physics 86 87 University of Paris 7 and Orsay, France

General-Engineering degree 83 86 Ecole Centrale de Paris, Chatenay Malabry, France

“Maitrise” (Equivalent to B. Sc.) in Physics, 84 86 University of Paris 7, France.

Preparation to enter French “Grandes Ecoles” 81 83 Lycee Pierre de Fermat, Toulouse, France.

Research-related Keywords Methods: High-performance computations Electronic Structure First-principles DFT Molecular Dynamics Green's Functions Lattice Dynamics Monte Carlo

Phenomena: Heat, charge and spin transport Phase transitions Thermoelectricity Field emission Magnetism

Systems/Materials: Carbon nanotubes, nanoribbons, fullerenes Nanostructures 2D electrons Si,Ge, GaAs, AlAs, PbTe, PbSe, BiTe

PROFESSIONAL EXPERIENCE

Massachusetts Institute of Technology, 77 Mass. Ave, Cambridge, MA 02139 09 –Present

Research Scientist, Department of Mechanical Engineering

Research: Developed codes to calculate bulk thermal conductivity from first-principles density-functional theory (DFT), applied to construct a database of mean-free paths and thermal conductivity of Si, GaAs, AlAs, PbTe, PbSe, BiTe, (Ti/Zr)(Co/Fe)Sb. Generated tools and models based on Green’s function theory, for calculation of thermal conductance of nanostructures. Developed a theoretical formalism which unifies conduction and radiation, leading to a new formula for interfacial resistance. Responsibilities: Supervision of students and postdocs, and participation in writing of research proposals.

University of California, 1156 High St., Santa Cruz, CA 95064 05 09

Visiting Associate Professor, Departments of Physics and Electrical Engineering

Research: Developed models for heat and charge transport in graphene nanoribbons and nanotubes based on Green’s function theory. Studied transport in nanoparticle–doped thermoelectric materials leading to improved power factor. Used DFT methods to predict the metal-insulator transition in the 2D electron gas. Teaching: electromagnetism, thermodynamics, solid-state and graduate-level condensed-matter physics.

mailto:[email protected]

http://web.mit.edu/kei1/www/index.html


Sharif University of Technology, Azadi Ave., Tehran, Iran 01 – 06

Associate Professor with tenure, Department of Physics Research: developed analytical methods to calculate coherent conductance in quantum wires and superlattices, simulated carbon nanotube growth, calculated thermodynamic properties of the 2D electron gas in MOSFET devices, studied stability and charging properties of diamondoids, and studied spin dynamics and permalloy nano-dots to explain the vortex to ferromagnet transition mechanism. Teaching: electrodynamics, condensed matter physics, solid state physics, computational physics, numerical methods, many-body physics, applied quantum mechanics, and quantum transport. Administrative responsibilities: updated/developed syllabus for new courses. Member of Graduate Studies and Research committees, and cofounder of the Institute for NanoScience and NanoTechnology Mentoring: Supervised 14 M.Sc. and 5 PhD students Institute for Materials Research, Tohoku U. , 2-1-1 Katahira, Aoba Ku, Sendai 98077, Japan 93 – 01 Assistant Professor (93-99) and Associate Professor(00-01) Research: Contributed in the development of the in-house mixed-basis DFT code. Studied effect of n- and p-doping on fullerenes. Investigated stability of carbon, silicon, and transition-metal clusters. Proposed use of doped semiconducting carbon nanotubes as nanodiodes. Discovered negative differential resistance in doped metallic nanotubes. Investigated doping mechanisms in CNTs, and their mechanical properties, as well as defect generation mechanism in them under applied stress. Responsibilities: Supervision and training of students and postdocs, and writing of research proposals. Mentoring: Supervised 4 M.Sc. and 3 PhD students Washington University, St Louis, MO 91 –92

Postdoctoral Research Associate, Department of Physics

Research: Investigated attenuation of surface acoustic waves in metals and superconductors.

AWARDS and HONORS

Second Prize for Leading Nanoscientists in Iran, awarded by the Office of the (ex-) President 03 – 05

Associate Member of The International Center for Theoretical Physics, Trieste, Italy 02 – 08

Awarded the chair of IBM-Hitachi at IMR, Tohoku University 96 – 99

Awarded the University of Delaware Competitive Fellowship 89 – 91

Papers selected in the Focus page of the American Physical Society and in the Virtual Journal of Nanoscale Science and Technology

Grant Proposal reviewer for NSF, Petroleum Research Fund, European Universities CRAs

Referee for Energy&Envir. Sci., PNAS, Phys. Rev. Lett., Phys. Rev. B, Appl. Phys. Lett., J. Appl. Phys., EuroPhys. Lett., Eur. Phys. J. B, Energy&Fuels, Nano Lett., JACS, JPCM, Comp. Mat. Sci., J. Mat. Res., and Physica

Co-founder of the Iranian Nanotechnology Society

Associate Editor of the International Journal of Nanoscience and Nanotechnology

Cofounder and member of Advisory Council of the Asian Consortium for Computational Materials Science

RESEARCH GRANTS Agency Title Period

ARPA-E Metallic Composites Phase-Change Materials 12-15

for High-Temperature Thermal Energy Storage


U. of California Energy Institute First-principles calculation of thermal conductivity 06-07 Iranian Ministry of Oil & Gas Thermodynamics of nanodiamondoids 05-06 Iranian Ministry of Sci & Tech Thermal transport in nanostructures 05-06 Iranian Ministry of Sci & Tech Simulations of nanoclusters 04-05 Iranian Ministry of Sci & Tech Growth process of carbon nanotubes 01-02 Japanese Ministry of Sci & Tech Electronic structure of nanotubes 98-99 Japanese Ministry of Sci & Tech Electronic structure of fullerenes 97-98

My students and I were also internally supported for my research by the Research Division of the Sharif University of Technology.

TEACHING AND MENTORING EXPERIENCE

20+ years: Have taught courses on Quantum Mechanics, Applied Quantum Mechanics, Condensed Matter Physics, Electronic structure methods, Transport, Many-body Theory, Electrodynamics, and Computational Physics at the graduate level; and Mechanics, Electromagnetism, Thermodynamics and Solid State Physics at the undergraduate level.

Have supervised 8 PhD and 18 MSc students.

INVITED TALKS University of Delaware: “First-principles calculation of carbon nanostructures from mixed-basis approach” 1995 Washington University: “Energetics of doped carbon clusters: Stability of C60B10” 1996 University of Delaware: “Carbon Nanotube Diodes” 2000 Plenary talk, Iranian Physical Society: “Electronic and mechanical properties of carbon nanotubes” 2001 Plenary talk, 1st ACCMS conference in Bangalore: “Electronic properties of magnetically-doped nanotubes” 2001 International workshop on WIEN2K, Isfahan U of Tech.: “Order-N methods in electronic structure theory” 2001 Condensed Matter Conference, Inst. Adv. St. Bas. Sci (IASBS): “Phase segregation in fermion droplets” 2001 Condensed Matter Conference, Inst. Adv. St. Bas. Sci (IASBS): “Thermodynamic properties of carbon onions” 2002 Institute for Materials Research, Tohoku University: “Coherent transport in atomic chains” 2003 Condensed Matter Conference, Inst. Adv. St. Bas. Sci (IASBS): “Molecular dynamics of nanotube growth” 2003 Bilkent University: “Electrical and transport properties of doped nanotube junctions” 2003 ACCMS2 Conference, Novosibirsk Russia: "Mechanism of carbon nanotube growth" 2004 International workshop on PWSCF, Isfahan U of Tech.: “Thermoelectric properties of nanotubes” 2005 University of Delaware: "Thermoelectric properties of a nanocontact" 2005 Institute for Materials Research, Tohoku University: "Thermoelectric properties of a nanocontact" 2006 University of California Santa Cruz: “Thermoelectric properties of a nanocontact” 2006 Int. Cen. Theor. Phys.: "Negative differential resistance in nanocontacts and atomic chains" 2007 Int. Cen. Theor. Phys.: "Metal-insulator transition and maximum in magnetic susceptibility in 2D electron gas” 2007 General Electric Co.: “Modeling of thermoelectric materials” 2008 University of California Santa Cruz: “Negative differential resistance in molecular junctions” 2009 CECAM Lausanne: “Thermal transport in graphene nanojunctions” 2009 ACCMS-VO5, Matsushima, Japan: "Thermal Conductivity of Bulk Crystals from First-principles" 2010

SKILLS

Computer Programming: Object-oriented Fortran-90, Unix shell scripting and Mathematica Languages: Fluent in English, French and Persian (native), Familiar with Spanish and Japanese


PUBLICATIONS

Book (monograph):

K. Ohno, K. Esfarjani and Y. Kawazoe, "Computational Materials Science; from Ab initio to Monte Carlo Methods," Solid State Series, vol. 129, Springer-Verlag, Berlin, Germany (1999).

Review Articles:

RA 1. K. Ohno, Y. Maruyama, H. Kamiyama, E. Bei, K. Shiga, Z.-Q. Li, K. Esfarjani, and Y. Kawazoe, “An all-electron first-principles molecular dynamics method and a possibility of its application to atomistically disordered systems,” Advanced Materials Research 1 , p. 210-219 (1998).

RA 2. K. Esfarjani, Amir A. Farajian, Yuichi Hashi, and Yoshiyuki Kawazoe, “Electronic, transport and

mechanical properties of carbon nanotubes,” Clusters and Nanomaterials, Springer-Verlag, Berlin, Germany p.187-220 (2001).

RA 3. V. Kumar, K. Esfarjani, and Y. Kawazoe, “Computer simulations on clusters: Structures and

electronic properties,” Clusters and Nanomaterials, Springer-Verlag, Berlin, Germany, p.9-88 (2001).

RA 4. J. Onoe, T. Nakayama, A. Nakao, Y. Hashi, K. Esfarjani , K. Ohno, Y. Kawazoe, M. Aono, and K.

Takeuchi, “The nanostructure of C60 photopolymers,” Clusters and Nanomaterials, Springer-Verlag, Berlin, Germany p.135-169 (2001).

RA 5. K. Esfarjani and G. A. Mansoori, "Statistical Mechanical Modeling and its Application to

Nanosystems," Handbook of Theoretical and computational Nanotechnology , Vol X, Chap. 16, p. 1-45 (2005).

RA 6. M. Zebarjadi, K. Esfarjani, M. S. Dresselhaus, Z. Ren and G. Chen, “Perspectives on thermoelectrics”, invited paper, Energy and Envir. Sci., DOI: 10.1039/c1ee02497c (2011).

Conference Proceedings:

CP 1. K. Esfarjani, H. R. Glyde and V. Sayakanit, "Path integrals, Disorder and Quantum Hall Oscillations," Proceedings of the 3rd International Conference on Path Integrals from mev to Mev, 176 (1989).

CP 2. K. Esfarjani, B. L. Gu, Y. Maruyama, K. Ohno, and Y. Kawazoe, "Electronic Properties of C58 NB

Fullerene Solids," Materials Research Society Symposium Proceedings, 225 (Spring 1994). CP 3. K. Esfarjani, K. Ohno, and Y. Kawazoe, "Search for the ground state of C60 B10," Materials Research

Society Symposium Proceedings, 229 (Fall 1994). CP 4. M. Sluiter, K. Esfarjani, and Y. Kawazoe, "Phase Stability of the Sigma Phase in Fe-Cr Based Alloys,"

Materials Research Society Symposium Proceedings, 408, 369 (1996).


CP 5. Y. Hashi, K. Esfarjani, S. Itoh, S. Ihara, and Y. Kawazoe, "Electronic structure of C240 rings," MRS-J Symposium I Proceedings, Trans. Mat. Res. Soc. Japan, 20, 486 (1996).

CP 6. H. Mizuseki, K. Esfarjani, Z.Q. Li, K. Ohno, Y. Akiyama, Y. Ichinoseki, and Y. Kawazoe, "Efficiency of

Parallel Machine for Large-Scale Simulation in Computational Physics," High Performance Computing (Lecture Notes Comput. Sci. , 1336), 381, (1997).

CP 7. K. Esfarjani (Invited talk at the IPMM'97), "Application of computational physics to the design of

new nanoscale devices: nanodiodes and nano-transistors," IPMM’97 Conference Proceedings , Vol. 1, p. 171-176 (1997).

CP 8. K. Esfarjani, Y. Hashi and Y. Kawazoe, "Simulated Annealing of Small Silicon Clusters by Tight-

Binding," Nuclus97 Conference Proceedings, Similarities and differences between atomic nuclei and clusters , p. 403-406 (AIP no. 416, 1997).

CP 9. Taneda, K. Esfarjani , Y. Hashi and Y. Kawazoe, "Tight-binding method for Cu clusters, ground state

studies of Cu3 - Cu12," Nuclus97 Conference Proceedings, Similarities and differences between atomic nuclei and clusters , p. 471-474 (AIP no. 416, 1997).

CP 10. A. Farajian, K. Esfarjani, Y. Hashi and Y. Kawazoe, "Transport properties of doped carbon

nanotubes," Proceedings of the special symposium on advanced materials, Nagoya, Japan, in Advanced Materials 4, p.15-18 (1998).

CP 11. K. Esfarjani, A.A. Farajian, Y. Hashi and Y. Kawazoe, "Nanotube diodes," Proceedings of the 2nd

Cluster Symposium , p. 145-148, April 1998, Osaka, Japan. CP 12. J. Onoe, T. Nakayama, A. Nakao, Y. Hashi, K. Esfarjani, Y. Kawazoe, M. Aono, and K. Takeuchi, "In

situ FTIR, XPS, and STM studies of the nano-structure of a photopolymerized C60 film," ISIC-10 Proceedings, Mol. Cryst. Liq. Cryst. 340 , 689 (1999).

CP 13. K. Esfarjani, Y. Hashi, K.Shida and Y. Kawazoe, "Ground state structure of silicon clusters by SA and

GA methods," Proceedings of CIMTEC'98, Computational Modeling and Simulation of Materials, Techna , (1999).

CP 14. K. Esfarjani, A. A. Farajian, Y. Hashi and Y. Kawazoe, "Electronic properties of doped nanotubes,"

Proceedings of CIMTEC'98, Computational Modeling and Simulation of Materials, Techna , (1999). CP 15. K. Esfarjani, and Y. Kawazoe, "The renormalized-interaction method: a new order-N algorithm,"

Proceedings of the 3rd Cluster Symposium, Tokyo Met. Univ. , p. 169-171, (May 12-14, 1999). CP 16. A.A. Farajian, K. Esfarjani, and Y. Kawazoe, “Optimized geometries and charge transfer in Ga and As

dimers on Si surface: an ab initio study," Proceedings of the 3rd Cluster Symposium, Tokyo Met. Univ., p. 115-117, (May 12-14, 1999).

CP 17. K. Esfarjani, A. A. Farajian, S. T. Chui, and Y. Kawazoe, "AC response of doped nanotube junctions,"

Proceedings of the third Sanken International Symposium, Osaka, Japan , p. 164 (March 2000).


CP 18. S. Vannarat, K. Esfarjani, and Y. Kawazoe, "Elastic interaction between self-assembled quantum dots," Proceedings of the third Sanken International Symposium, Osaka, Japan , p. 138 (March 2000).

CP 19. A.Tajik, K. Esfarjani, and F. Ebrahimi, "Electronic Structure of Single and Double Layer Graphene

Tubules by the Folding Method," Proceedings of the Condensed Matter workshop, IASBS, Zanjan, Iran (April 2000).

CP 20. K. Esfarjani, Y. Hashi, and Y. Kawazoe, "Electronic properties of carbon onions," Proceedings of the

Condensed Matter workshop, IASBS, Zanjan, Iran (April 2000). CP 21. S. Vannarat, S. T. Chui, K. Esfarjani, and Y. Kawazoe, "Effect of inter-island interaction on the

growth of self-assembled quantum dots," Proceedings of the 25th International Conference on the Physics of Semiconductors, Osaka, Japan (Sept. 2000).

CP 22. K. Esfarjani, S. T. Chui, V. Kumar, and Y. Kawazoe, "Phase separation in fermion droplets,"

Transactions of the Materials Research Society of Japan (MRS-J), 26, 1101-1104 (2001). CP 23. K. Esfarjani, Amir A. Farajian, Farshad Ebrahimi and Yoshiyuki Kawazoe, "Rotational Symmetry

Selection Rule and Doping in Nanotube Transistors," Transactions of the Materials Research Society of Japan (MRS-J), (2001).

CP 24. Takafumi Ishii, K. Esfarjani, Yuichi Hashi, Yoshiyuki Kawazoe and Sumio Iijima, "Analysis of C60

Insertion into Single Wall Carbon Nanotube by Molecular Dynamics Simulation," Proceedings of the Materials Research Society of Japan (MRS-J) , (2001).

CP 25. A. Farajian, K. Esfarjani and Y. Kawazoe, "Charge oscillation at doped nanotube junctions,"

Proceedings of the ISNM2001 International Conference, (2001). CP 26. K. Esfarjani, Z. Chen, A. A. Farajian and Y. Kawazoe, "Spin valve effect in magnetically doped

nanotube-based transistors," Proceedings of the ISNM2001 International Conference , (2001). CP 27. Takafumi Ishii, K. Esfarjani, Yuichi Hashi, Yoshiyuki Kawazoe and Sumio Iijima, "Analysis of C60

Insertion into Single Wall Carbon Nanotube by Molecular Dynamics Simulation," Proceedings of the ISNM2001 International Conference , (2001).

CP 28. A. A. Farajian, K.Esfarjani , H. Mizuseki and Y. Kawazoe, "Transport through Dimerized Ga and As

Atomic Wires Deposited on Si(100) Substrate," Proc. Intl. Symp. On Cluster Assembled Mater., IPAP Conf. Series 3 , 172-174 (2001).

CP 29. M. Sayyari, M. Heydari Saani, K. Esfarjani, M. A. Vesaghi, "Calculation of diamond vacancy

Hamiltonian parameters," Proceedings of the Condensed Matter workshop, IASBS, Zanjan, Iran (April 2002).

CP 30. M. Mardaani and K. Esfarjani, "Calculation of the transmission coefficient for linear and cyclic

molecules," Proceedings of Sixth Condensed Matter conference of the Iranian Physical Society (2002).


CP 31. H. Cheraghchi and K. Esfarjani, "Effect of disorder on the density of states using CPA," Proceedings of Sixth Condensed Matter conference of the Iranian Physical Society (2002).

CP 32. Z. Nasrollahi, N. Gorjizadeh and K. Esfarjani, "Simulation of carbon nanotube growth," Proceedings

of Sixth Condensed Matter conference of the Iranian Physical Society (2002). CP 33. M. R. Mozaffari and K. Esfarjani, "Spin dynamics and magnons in a quantum dot," Proceedings of

Sixth Condensed Matter conference of the Iranian Physical Society (2002). CP 34. A. Shokri and K. Esfarjani, "Screening, charge and magnetization profiles in junctions," Proceedings

of Sixth Condensed Matter conference of the Iranian Physical Society (2002). CP 35. H. Cheraghchi and K. Esfarjani, "Effect of disorder and external potential on transmission and I-V

characteristics of a quantum dot," Proceedings of the Condensed Matter workshop, IASBS, Zanjan, Iran (April 2003).

CP 36. A.A. Shokri and K. Esfarjani, "First-principle calculation of electronic properties at junctions,"

Proceedings of the Condensed Matter workshop, IASBS, Zanjan, Iran (April 2003). CP 37. K. Esfarjani and M. R. Mozaffari, "Spin excitations in a magnetic quantum dot," Proceedings of the

Condensed Matter workshop, IASBS, Zanjan, Iran (April 2003). CP 38. H. Hagghi and K. Esfarjani, "Magnetic properties and evolution of vortex state in a quantum dot,"

Proceedings of the Iranian Physical Society Meeting (2003). CP 39. A.A. Shokri and K. Esfarjani, "A simple model to describe spin and charge couplings of an impurity

in the electron gas," Proceedings of the Iranian Physical Society Meeting (2003). CP 40. M. Mardaani and K. Esfarjani, "Effect of co-polymerization on the spectrum and transmission

properties in a quantum wire: a tight binding study," Proceedings of the Iranian Physical Society Meeting (2003).

CP 41. A. A. Shokri and K. Esfarjani, “Calculation of charge and spin response in a polarized electron gas,"

Proceedings of the Condensed Matter workshop, IASBS, Zanjan, Iran (April 2004). CP 42. A. A. Shokri and K. Esfarjani, “Effect of spin polarization on transport in a quantum wire,”

Proceedings of the Condensed Matter workshop, IASBS, Zanjan, Iran (April 2004). CP 43. M. Zebarjadi and K. Esfarjani, "Thermionic cooling in semiconductor junctions by Monte Carlo

method," Proceedings of the Condensed Matter workshop, IASBS, Zanjan, Iran (April 2004). CP 44. M. Zebarjadi, K. Esfarjani and A. Shakouri, "Enhanced Cooling Power Due to Nonlinear Peltier

Effect," Thermoelectric Power Generation , edited by T.P. Hogan, J. Yang, R. Funahashi, and T. Tritt (Mater. Res. Soc. Symp. Proc. 1044 , 427-434, 2008)

CP 45. M. Zebarjadi, K. Esfarjani and G. Chen, “Thermal conductivity of cage-like structures,” Proceedings of the ASME/JSME conference, AJTEC 2011-44276.


CP 46. K. Esfarjani, G. Chen and A. Henry, “First principles-based interatomic potential for Si and its thermal conductivity,” Proceedings of the ASME/JSME conference, AJTEC 2011-44339.

Journal Articles:

JA 1. K. Esfarjani, H. R. Glyde and V. Sayakanit, "Disorder, Screening and Quantum Hall Oscillations," Phys. Rev. B. 41, 1042 (1990).

JA 2. K. Esfarjani and S. T. Chui, "Solidification of the two-dimensional electron gas in high magnetic

fields," Phys. Rev. B. 42, 10758 (1990). JA 3. S. T. Chui and K. Esfarjani, "Finite temperature transport of a pinned two-dimensional electron

system," Phys. Rev. Lett. 66, 652 (1991). JA 4. S. T. Chui and K. Esfarjani, "A mechanism for quantum melting in two dimensions," Europhys. Lett.

14, 361 (1991). JA 5. K. Esfarjani and S. T. Chui, “Self-consistent phonon and magnetophonon and cubic anharmonic

corrections of the 2D electron lattice,” J. Phys. Condens. Matter 3, 5825 (1991). JA 6. S. T. Chui and K. Esfarjani, "Finite-temperature two-dimensional Wigner transition," Phys. Rev. B

44, 11498 (1991). JA 7. K. Esfarjani and S. T. Chui, "Shear modulus of the magnetophonon wavefunction," Solid State

Com. 79, 387 (1991). JA 8. K. Esfarjani, S. T. Chui and Qiu Xiu, "Dislocation waves in a 2-dimensional Coulomb lattice," Phys.

Rev. B 46, 4638 (1992). JA 9. K. Esfarjani, K. Ohno, and Y. Kawazoe, "Band Structure and Chemical Bonding in C58 NB

Fullerenes," Phys. Rev. B. 50, 17830 (1994). JA 10. K. Esfarjani and Y. Kawazoe, "A bilayer of Wigner crystal in the harmonic approximation," Jour.

Phys. Condens. Mat. 7, 7217 (1995). JA 11. M. Sluiter, K. Esfarjani, and Y. Kawazoe, "Site occupation reversal in Fe-Cr sigma phase," Phys. Rev.

Lett. 75, 3142 (1995). JA 12. K. Esfarjani , K. Ohno, Y. Kawazoe, and B. L. Gu, "Effect of orientation on the band structure of

C58 NB hetero-fullerenes in fcc solid phase," Solid State Com. 97, 539 (1996). JA 13. K. Esfarjani, K. Ohno, and Y. Kawazoe, "Electronic structure of C58BN clusters," Surface Rev. Lett.

3, 747 (1996). JA 14. K. Ohno, Y. Maruyama, K. Esfarjani, Y. Kawazoe and M. Niwano, "Ab-initio molecular dynamics

simulations for collision between C60- and alkali-metal ions: A possibility of Li@C60," Phys. Rev. Lett. 76, 3590 (1996).


JA 15. Y. Hashi, K. Esfarjani, K. Ohno and Y. Kawazoe, "Tight-binding molecular dynamics simulation of fullerene collision processes," Sci. Rep. RITU, A41(2), p.171-173, (1996).

JA 16. Y. Maruyama, K. Ohno, K. Esfarjani, and Y. Kawazoe, "Ab-initio molecular dynamics simulation of Li

insertion in C60," Sci. Rep. RITU, A41(2), p.183-186, (1996). JA 17. K. Esfarjani, Y. Hashi, S. Itoh, S. Ihara, and Y. Kawazoe, "Stability and vibrational spectra of C240

isomers," Z. fur Phys. D, 41, 73, (1997). JA 18. R. T. Fu, K. Esfarjani, Y. Hashi, J. Wu and Y. Kawazoe, "Surface Reconstruction of Si (001) by Genetic

Algorithms and Simulated Annealing Methods," Sci. Rep. RITU A-44(1), p. 77-81, January (1997). JA 19. K. Esfarjani, Y. Hashi, J. Onoe, K. Takeuchi, and Y. Kawazoe, "Vibrational modes and IR analysis of

neutral photopolymerized C60 dimers," Phys. Rev. B, 57, 223 (1998). JA 20. A. Taneda, K. Esfarjani, Z. Q. Li and Y. Kawazoe, "Tight-binding parametrization of transition metal

elements from LCAO ab-initio Hamiltonians" Computational Materials Science, 9, 343 (1998). JA 21. K. Esfarjani and Y. Kawazoe, "Self-consistent tight-binding formalism for charged systems," Jour.

Phys. Condens. Mat. , 10, 8257 (1998). JA 22. K. Esfarjani, K. Shida, K. Ohno and Y. Kawazoe, "Genetic Algorithms," Materia Japan, 37, no. 10, p.

893, (1998). (in Japanese) JA 23. K. Esfarjani, A. A. Farajian, Y. Hashi, and Y. Kawazoe, "Electronic and transport properties of N-P

doped nanotubes," Appl. Phys. Lett . 74, 79 (1999). JA 24. A. A. Farajian, K. Esfarjani and Y. Kawazoe, "The three-fermion problem in two and three

dimensions, a unified variational approach," J. Phys. B 32, 749 (1999). JA 25. J. Onoe, Y. Hashi, K. Esfarjani, Y. Kawazoe, and K. Takeuchi, "FT-IR and FT-MS studies of a

photoirradiated KxC60 film," Eur. Phys. J. D, 9, 363 (1999). JA 26. K. Esfarjani, Amir A. Farajian and Y. Kawazoe, "Localized-basis-set optimization," Comp. Mat. Sci.

15, 351 (1999). JA 27. A. A. Farajian, K. Ohno, K. Esfarjani, Y. Maruyama, and Y. Kawazoe, "Ab initio study of dopant

insertion into carbon nanotubes," J. Chem. Phys . 111, 2164 (1999). JA 28. A. A. Farajian, K. Esfarjani, and Y. Kawazoe, "Nonlinear coherent transport through doped

nanotube junctions," Phys. Rev. Lett. 82, 5084 (1999). JA 29. J. Onoe, Y. Hashi, K. Esfarjani, T. Hara, Y. Kawazoe, and K. Takeuchi, "In-situ Infrared Spectroscopy

of a Photoirradiated Potassium-doped C60 film," Chem. Phys. Lett. 315, 19 (1999). JA 30. J. Onoe, T. Nakayama, A. Nakao, Y. Hashi Y, K. Esfarjani, Y. Kawazoe, M. Aono and K. Takeuchi, "In

situ FTIR, XPS and STM studies of the nano-structure of a photopolymerized C60 film," Molec. Crys. Liq. Crys. 340, 689 (2000).


JA 31. S. T. Chui, J. T. Wang, L. Zhou, K. Esfarjani, and Y. Kawazoe, "Realization of an effective ultrahigh

magnetic field on a nanoscale," J. Phys. Condens. Matt. 13, L49 (2001). JA 32. K. Esfarjani, A. A. Farajian, F. Ebrahimi, and Y. Kawazoe, "Transport properties of a nanotube-

based transistor," Euro. Phys. Jour. D 16 (1-3) 353-355 (Sept. 2001). JA 33. S. Vannarat, K. Esfarjani, S. T. Chui, and Y. Kawazoe, "Effect of Elastic interaction on self-assembled

island spatial arrangement," Mater. Trans. 42 (11) 2279-2282, Spec. Issue (Nov. 2001). JA 34. Y. Kawazoe, K. Ohno, K. Esfarjani, Y. Maruyama Y, K. Shiga, A. A. Farajian, "Why the all-electron

full-potential approach is suitable for calculations on fullerenes and nanotubes," J. MOL. GRAPH. MODEL. 19 (2) 270-273 (2001).

JA 35. A. A. Farajian, K. Esfarjani and M. Mikami, "Screening at doped nanotube junctions beyond linear

response," Phys. Rev. B 65 , 165415 (2002). JA 36. K. Esfarjani, S. T. Chui, V. Kumar, and Y. Kawazoe, "Statics and Dynamics of Phase Segregation in

Multicomponent Fermion Gas," Eur. Phys. J. D 21, 181 (2002). JA 37. A.A. Farajian, K. Esfarjani, H. Mizuseki, and Y. Kawazoe, "Electron-interaction effects on transport

characteristics of nanotubes," Physica B, 323, 242 (2002). JA 38. K. Esfarjani, Z. Chen and Y. Kawazoe, "Electronic properties of magnetically doped nanotubes,"

Bull. Mater. Sci., 26, 1, (2003). JA 39. M. Heydari Saani, M. A. Vesaghi, and K. Esfarjani, "Oscillator strength calculations in color centers

of diamond and the role of spin," Eur. Phys. J. B 39 , 441 (2004). JA 40. M. Heydari Saani, M. A. Vesaghi, K. Esfarjani and A. Shafiekhani, "Details of a theoretical model for

electronic structure of diamond vacancies," Diamond and Related Materials (DIAMAT) 13 , 2125 (2004).

JA 41. M. Mardaani, K. Esfarjani, "Some analytical results in phase coherent transport in quantum wires,"

Physica E 25, 119 (2004). JA 42. K. Esfarjani, Amir A. Farajian, Siu Tat Chui and Yoshiyuki Kawazoe, "Nonlinear charging, and

transport times in doped nanotube junctions," J. Phys. Soc. Jap. 74, 515 (2005). JA 43. M. Heydari Saani, M. A. Vesaghi, K. Esfarjani, T. Ghods Elahi, M. Saiari, H. Hashemi and N.

Gorjizadeh, "Lattice relaxation in many-electron states of the diamond vacancy," Phys. Rev. B 71, 035202 (2005).

JA 44. M. Mardaani, K. Esfarjani, "Coherent conductance in an alternating dot: Exact results," Physica E,

27, 227 (2005). JA 45. A. A. Shokri and K. Esfarjani, "Properties of charge and magnetic impurities in a spin-polarized

electron gas: A semiclassical approach," Physica E, 28, 313 (2005).


JA 46. A. A. Shokri, M. Mardaani and K. Esfarjani, "Spin filtering and spin diode devices in quantum wire

systems," Physica E, 27, 325, (2005). JA 47. M. Mardaani, A. A. Shokri and K. Esfarjani, "Analytical results on coherent conductance in a general

periodic dot: Transfer matrix method," Physica E, 28 , 150 (2005). JA 48. M. Mardaani, K. Esfarjani, "Analytical results on ballistic transport in a periodic molecular wire,"

Chem. Phys. 317, 43 (2005). JA 49. H. Cheraghchi, S. M. Fazeli, and K. Esfarjani, "Localization-delocalization transition in a one-

dimensional system with long-range correlated off-diagonal disorder,” Phys. Rev. B, 72, 174207 (2005).

JA 50. K. Esfarjani, N. Gorjizadeh and Z. Nasrollahi , "Molecular Dynamics of single wall carbon nanotube

growth on nickel surface," Computational Materials Science , 36 , 117 (2006). JA 51. M. Heidari Saani, M. A. Vesaghi, K. Esfarjani, and A. Shafiekhani, “Generalized Hubbard model for

many-electron states of the diamond vacancies: A non-CI approach,” Phys. Stat. Sol. (b), 243 1269 (2006).

JA 52. K. Esfarjani, M. Zebarjadi, and Y. Kawazoe, "Thermoelectric properties of a nanocontact,” Phys.

Rev. B, 73, 085406 (2006). JA 53. M. Heidari Saani, K. Esfarjani, H. Hashemi, M.A. Vesaghi and A.R. Basiri, "Relationship between

lattice relaxation and electron delocalization in diamond vacancies,” Physica B: Condensed Matter, Volumes 376-377, 324 (2006).

JA 54. M. Zebarjadi, A. Shakouri, K. Esfarjani, "Thermoelectric transport perpendicular to thin film

heterostructures using Monte Carlo technique," Phys. Rev. B , 74, 195331 (2006). JA 55. M. Zebarjadi, C. Bulutay, K. Esfarjani and A. Shakouri, "An improved Monte Carlo algorithm for

treating non uniform and degenerate semiconductors," Appl. Phys. Lett. 90, 092111 (2007). JA 56. M. R. Mozaffari and K. Esfarjani, "Spin dynamics characterization in magnetic dots," Physica B

399, 81 (2007). JA 57. B. Tanatar, A. L. Subasi, K. Esfarjani, and S. M. Fazeli, "Ground-state energy and compressibility of a

disordered two-dimensional electron gas," Int. J. Mod. Phys. B 21 2134 (2007). JA 58. M. Zebarjadi, K. Esfarjani and A. Shakouri, "Nonlinear Peltier and Seebeck coefficients in doped

semiconductors," Appl. Phys. Lett. 91, 122104 (2007). JA 59. K. Esfarjani and H. T. Stokes, "Method to extract anharmonic force constants from first principles

calculations," Phys. Rev. B 77, 144112 (2008). JA 60. H. Cheraghchi and K. Esfarjani, "Negative differential resistance in molecular junctions: Application

to graphene ribbon junctions," Phys. Rev. B 78, 085123 (2008).


JA 61. N. Gorjizadeh, A. A. Farajian, K. Esfarjani, and Y. Kawazoe, "Spin and band-gap engineering in

doped graphene nanoribbons," Phys. Rev. B 78, 155427 (2008). JA 62. M. Heidari Saani, T. Ghods-elahi, and K. Esfarjani, "Surface stress and strain-induced instability of

spherical nanodiamond hydrocarbons: Effect of surface CHn and charging," Phys. Rev. B 79, 125429 (2009).

JA 63. M. Zebarjadi, K. Esfarjani, A. Shakouri, J.H. Bahk, Z. Bian, G. Zeng and J. Bowers, H. Lu, J. Zide and A.

Gossard, "Effect of nanoparticle scattering on thermoelectric power factor," Appl. Phys. Lett. 94, 202105 (2009).

JA 64. M. Zebarjadi, K. Esfarjani, A. Shakouri, J.H. Bahk, Z. Bian, G. Zeng and J. Bowers, H. Lu, J. Zide and A.

Gossard, Erratum: “Effect of nanoparticle scattering on thermoelectric power factor," Appl. Phys. Lett. 95, 019901 (2009).

JA 65. M. Zebarjadi, K. Esfarjani, A. Shakouri, et al., "Effect of Nanoparticles on Electron and

Thermoelectric Transport," Jour. Elec. Mat. 38 954 (2009). JA 66. N. Mingo, K. Esfarjani, D. A. Broido and D. A. Stewart, "Cluster scattering effects on phonon

conduction in graphene," Phys. Rev. B 81, 045408 (2010). JA 67. M. Zebarjadi, K. Esfarjani, Jian Yang, Z. Ren, and G. Chen, "Effect of filler mass and binding on

thermal conductivity of fully filled skutterudites," Phys. Rev. B 82 , 195207 (2010). JA 68. M. Zebarjadi, K. Esfarjani, Z. Bian and A. Shakouri, "Low-temperature thermoelectric power factor

enhancement by controlling nanoparticle size distribution," Nano Letters 11, 225 (2011). JA 69. T. F. Luo, K. Esfarjani, J. Shiomi J, A. Henry, and G. Chen, "Molecular dynamics simulation of

thermal energy transport in polydimethylsiloxane (PDMS),” J. Appl. Phys. 109, 074321 (2011). JA 70. K. Esfarjani, G. Chen and H. T. Stokes, "Heat transport in silicon from first-principles calculations,"

Phys. Rev. B 84, 085204 (2011). JA 71. A. J. Minnich, J. A. Johnson, A. J. Schmidt, K. Esfarjani, M. S. Dresselhaus, K. A. Nelson and G Chen,

"Thermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths," Phys. Rev. Lett. 107, 095901 (2011).

JA 72. Z. Tian, K. Esfarjani, J. Shiomi, A. S. Henry, and G. Chen, "On the importance of optical phonons to

thermal conductivity in nanostructures," Appl. Phys. Lett. 99, 053122 (2011).

JA 73. M. Khazaei, Y. Liang, M. S. Bahramy, F. Pichierri, K. Esfarjani and Y. Kawazoe, “High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties,” J. Phys. Cond. Matt. 23, 405403 (2011).

JA 74. J. Shiomi, K. Esfarjani, and G. Chen, "First-principles-based modeling of thermal conductivity of

Heusler alloys," Phys. Rev. B 84, 104302 (2011).


JA 75. A. Ranjbar, M. Babamoradi, M. Heidari Saani, M. A. Vesaghi, K. Esfarjani, and Y. Kawazoe, “Many-electron states of nitrogen-vacancy centers in diamond and spin density calculations,” Phys. Rev. B 84, 165212 (2011).

JA 76. Q. Zhang, H. Wang, W. Liu, H. Wang, B. Yu, Q. Zhang, Z. Tian, G. Ni, S. Lee, K. Esfarjani, G. Chen, and Z. Ren, “Enhancement of Thermoelectric Figure-of-Merit by Resonant States of Aluminum Doping in Lead Selenide,” Energy and Envir. Sci, DOI:10.1039/c1ee02497c (2011).

Other papers in preparation or in arXiv:

K. Vafayi and K. Esfarjani, "Abundance of Nanoclusters in a Molecular Beam: The Magic Numbers," cond-mat/0506092 (2005). K. Esfarjani, S. M. Fazeli, L. Subasi and B. Tanatar, "Magnetism near the metal-insulator transition in 2D electron systems: the role of interaction and disorder," cond-mat/0602434 (2006). S. M. Fazeli and K. Esfarjani, "Divergence of effective mass in Uncorrelated-State Percolation Model,” cond-mat/0709.2005 (2007). Y. Chalopin, K. Esfarjani, A. Henry, S. Volz, and G. Chen, “Thermal conductance in Si/Ge superlattices interfaces retrieved from equilibrium molecular dynamics,” N. Yang, K. Esfarjani, A. Henry, and G. Chen, “Interfacial thermal conductance in Al/Si,” K. Esfarjani, M. Luckyanova, T.F. Luo, Z. Tian, J. Garg and G. Chen, “Thermal conductivity of AlAs and GaAs and their superlattices” T. Shiga, J. Shiomi, K. Esfarjani, O. Delaire and G. Chen, “Large anharmonicity in the transverse optical modes of PbTe,” J. Garg, Z. Tian, J. Shiomi, K. Esfarjani and G.Chen, “Why PbSe has lower thermal conductivity than PbTe?”

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