PO Box 400746
Charlottesville, VA 22904
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I am presently pursuing my research interests in the fields of energy management and high-temperature materials. I develop computer codes and novel methodologies to perform and analyze results from these specific calculations. More specifically, I study behavior of anharmonic materials at high temperatures, and under non-equilibrium conditions, focusing on their stability, defects, optical and thermal transport properties. During the past decade, I concentrated my research on modeling electron and phonon transport in a variety of materials, especially thermoelectrics, which are used to convert heat to electricity. Our work on electron cloaking, first principles calculations of thermal conductivity and mean free paths distribution, observation of coherent phonons in superlattices, explanation of phonon softening and low thermal conductivity in PbTe and other IV-VI materials, unification of conduction and radiation in the near-field regime, and phonon hydrodynamics in graphene and 2D materials have attracted much attention from the scientific community and highlighted in news. Earlier on, I studied stability of clusters, fullerenes and looked at mechanicaland transport properties of carbon nanotubes. We proposed for the first time a nano-diode made of n-p doped carbon nanotubes. With 2 colleagues we authored a book called "Computational materials science from ab into to Monte Carlo" published by Springer in 1998 (1st Edition) and then 2018 (2nd Edition).


Keivan Esfarjani is a theoretical and computational materials scientist. His undergraduate studies up to the Masters level were done in France, at the Ecole Centrale de Paris where he studied all fields of engineering, and at the University of Paris VII where he specialized in solid-state physics. His PhD was in condensed matter theory, on screening properties of the 2D electron gas, followed by the melting of the 2D electron solid (the Wigner crystal) in the quantum regime via generation of dislocations. His research has covered non-linear lattice dynamics, density functional theory methods, and modeling of electronic properties and transport of charge and heat in nanoscale systems. He has pioneered a method to compute phonon lifetimes and thermal conductivity of solids from density functional calculation of force constants. His recent work has been to include anharmonicity via the self-consistent phonon theory in the thermodynamic and transport formalism at high temperatures. He has held appointments as assistant and then associate professorship at the Institute for Materials Research of the Tohoku University in Japan, where his research focused on understanding and modeling properties of carbon-based materials and clusters, using first-principles methods. This was followed by appointments at the Sharif University, UC Santa Cruz, MIT, and Rutgers University before finally landing at the University of Virginia.


General Engineering, ​Ecole Centrale de Paris, 1986

M.S. University of Paris VII, 1987

Ph.D. ​University of Delaware, 1991

Ph.D. ​University of Delaware, 1991

"I try to understand properties of materials using atomistic computer simulations in order to design materials for energy conversion and storage."

Keivan Esfarjani, Associate Professor

Research Interests

Selected Publications

"Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems", Entropy 2022, 24(11) p. 1585. K. Esfarjani and Y. Liang.
"Theory of Non-equilibrium Heat transport in anharmonic multiprobe systems at high temperatures", Entropy 2021, 23(12), 1630. Keivan Esfarjani.
"Thermodynamics of anharmonic lattices from first-principles", Nanoscale Energy Transport (ed. Liao, B.) Ch. 7, pp 7.1 - 7.35 (2019). K Esfarjani and Y Liang.
“First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures”, Nanoscale 8, 14695 (2016). X Wang, M Zebarjadi, K Esfarjani.
“Bridging Conduction and Radiation: Thermal Transport at Sub-nanometer Gaps”, Nature Comm. 6, 6755 (2015). V. Chiloyan,J. Garg, K. Esfarjani, and G. Chen
"Modeling heat conduction from first principles”, invited paper in the Annual Review of Heat Transfer (2014). K. Esfarjani, J. Garg and G. Chen.
“Resonant bonding leads to low lattice thermal conductivity” Nature Comm. 5, 3525 (2014). S. Lee, K. Esfarjani, T. Luo, J. Zhou, Z. Tian, and G. Chen.
"Heat transport in silicon from first-principles calculations," Phys. Rev. B 84, 085204 (2011). K. Esfarjani, G. Chen and H. T. Stokes.
"Method to extract anharmonic force constants from first principles calculations," Phys. Rev. B 77, 144112 (2008). K. Esfarjani and H. T. Stokes

Courses Taught

Thermomechanics 6100 Fall 2017-2022
MAE-3420 Computational Methods Spring 2021
MAE-3140 Heat Transfer Spring 2017-2018-2019-2020
MAE-6100 Thermomechanics Fall 2018-2020
Electronic structure methods (DFT) Fall 2017-2019
Dynamics 2320 Fall 2021