Cited by 759Thermal properties of materialsThermoelastic and Magnetoelastic PhenomenaThermodynamic and Structural Properties of Metals and Alloys

The DOI matches its Crossref record; 33 of the 33 references it cites were found in a registry or an index.

Heat transport in silicon from first-principles calculations

Open access

Esfarjani, Keivan, Chen, Gang, Stokes, Harold T.·2011·Physical Review B

DOI 10.1103/physrevb.84.085204

Open this paper in CoChat — free account Open PDF

Abstract

Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semiempirical potentials such as Stillinger-Weber's. By using the Green-Kubo formula and molecular dynamics simulations, we extract the bulk thermal conductivity. This method is accurate at high temperatures where three-phonon processes need to be included to higher orders, but may suffer from size scaling issues. Next, we use perturbation theory (Fermi golden rule) to extract the phonon lifetimes and compute the thermal conductivity $\ensuremath{\kappa}$ from the relaxation-time approximation. This method is valid at most temperatures, but will overestimate $\ensuremath{\kappa}$ at very high temperatures, where higher-order processes neglected in our calculations also contribute. As a test, these methods are applied to bulk crystalline silicon, and the results are compared and differences are discussed in more detail. The presented methodology paves the way for a systematic approach to model heat transport in solids using multiscale modeling, in which the relaxation time due to anharmonic three-phonon processes is calculated quantitatively, in addition to the usual harmonic properties such as phonon frequencies and group velocities. It also allows the construction of an accurate bulk interatomic potentials database.

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Integrity signals

Registry

Crossref · 10.1103/physrevb.84.085204

Cites

33 of 33 references verified0 citation errors · 0 not checkable

Statistics

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,793
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,889
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.1045 · Cited by 9,798
Statistical-mechanical theory of irreversible processes. I. general theory and simple applications to magnetic and conduction problems
Kubo, R. (1957) · Journal of the Physical Society of Japan · doi:10.1143/jpsj.12.570 · Cited by 9,441
Computer simulation of local order in condensed phases of silicon
Stillinger, F. H., & Weber, T. A. (1985) · Physical review. B, Condensed matter · doi:10.1103/physrevb.31.5262 · Cited by 5,381
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
Brenner, D. W. (1990) · Physical review. B, Condensed matter · doi:10.1103/physrevb.42.9458 · Cited by 4,048
Markoff Random Processes and the Statistical Mechanics of Time-Dependent Phenomena. II. Irreversible Processes in Fluids
Green, M. S. (1954) · The Journal of Chemical Physics · doi:10.1063/1.1740082 · Cited by 1,829
Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point
Glassbrenner, C. J., & Slack, G. A. (1964) · Physical Review · doi:10.1103/physrev.134.a1058 · Cited by 1,652
Comparison of atomic-level simulation methods for computing thermal conductivity
Schelling, P. K., Phillpot, S. R., & Keblinski, P. (2002) · Physical review. B, Condensed matter · doi:10.1103/physrevb.65.144306 · Cited by 1,613

Flagged first, then by citations

Show all 33 references

Research works printed but not linked: 3

2010, Time Series: Modeling, Computation, and Inference
P. G. Klemens, 1969, Thermal Conductivity
C. Dames, 2006, Thermal Conductivity of Nanostructured Thermoelectric Materials, CRC Handbook

Sorted by citations

Items 501–600 of 758

Phonon spectral energy density analysis of solids: The k point reduction in the first Brillouin zone of FCC crystals and a case study on solid argon
Wang, Z., & Ruan, X. (2016) · Computational Materials Science · doi:10.1016/j.commatsci.2016.04.018 · Cited by 10
Thermoelectric performance in a Si allotrope with ultralow thermal conductivity: a first-principles study combining phonon-limited electronic transport calculations
Shao, H., Ding, D., Zhang, L., Dong, C., & Zhang, H. (2022) · Materials Today Physics · doi:10.1016/j.mtphys.2022.100756 · Cited by 10
Computation-Driven Materials Search for Thermoelectric Applications
Hao, Q., Xu, D., & Zhao, H. (2017) · ECS Journal of Solid State Science and Technology · doi:10.1149/2.0141703jss · Cited by 10
Phonon transport in Na2He at high pressure from a first-principles study
Guo, S., & Zhang, A. (2017) · Applied Physics Letters · doi:10.1063/1.4982622 · Cited by 10
Erratum: Method to extract anharmonic force constants from first principles calculations [Phys. Rev. B77, 144112 (2008)]
Esfarjani, K., & Stokes, H. T. (2012) · Physical Review B · doi:10.1103/physrevb.86.019904 · Cited by 10
Self-citation
Simultaneous determination of the phase boundary thermal resistance and thermal conductivity in phase-separated TiO2 thin films
Kim, J., Lee, S., Park, S. I., Baek, J., Seo, D., Choi, G., An, J., & Cho, J. (2024) · Acta Materialia · doi:10.1016/j.actamat.2024.120165 · Cited by 9
Accelerating prediction of phonon thermal conductivity by an order of magnitude through machine learning assisted extraction of anharmonic force constants
Srivastava, Y., & Jain, A. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.165202 · Cited by 9
Advances in theory and computational methods for next-generation thermoelectric materials
Park, J., Ganose, A. M., & Xia, Y. (2025) · Applied Physics Reviews · doi:10.1063/5.0241645 · Cited by 10
Strain effect on the particlelike and wavelike mutual coherence contributions to the thermal conductivity of AgTlI 2
Ju, Z., Ma, D., & Chang, Z. (2025) · Physical review. B./Physical review. B · doi:10.1103/physrevb.111.134302 · Cited by 9
Lattice thermal conductivity of Li Nb O 3 considering high-order anharmonicity and phonon mutual coherence channel
Ju, Z., Chang, Z., Xiao, N., Qian, X., Zhou, Y., & Ma, D. (2025) · Physical Review Applied · doi:10.1103/gp7t-klvy · Cited by 9
Periodic Nanoslot Patterns as an Effective Approach to Improving the Thermoelectric Performance of Thin Films
Hao, Q., & Xiao, Y. (2020) · Physical Review Applied · doi:10.1103/physrevapplied.13.064020 · Cited by 9
An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite
Li, C., Zhao, C., & Gu, X. (2022) · Chinese Physics B · doi:10.1088/1674-1056/ac9223 · Cited by 9
Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics
Xiao, E., & Marianetti, C. A. (2023) · Physical review. B./Physical review. B · doi:10.1103/physrevb.107.094303 · Cited by 9
Quasi-ballistic thermal transport in silicon carbide nanowires
Anufriev, R., Wu, Y., Volz, S. G., & Nomura, M. (2024) · Applied Physics Letters · doi:10.1063/5.0180685 · Cited by 9
Nonequilibrium thermal resistance of interfaces between III-V compounds
Han, J., & Lee, S. (2024) · Physical Review Materials · doi:10.1103/physrevmaterials.8.014604 · Cited by 9
Accelerating thermal conductivity prediction through machine-learning: Two orders of magnitude reduction in phonon-phonon scattering rates calculation
Srivastava, Y., & Jain, A. (2024) · Materials Today Physics · doi:10.1016/j.mtphys.2024.101345 · Cited by 9
Calculation of anharmonic couplings and THz linewidths in crystalline PETN
Pereverzev, A., Sewell, T. D., & Thompson, D. L. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4866896 · Cited by 9
PAW-mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications
Behera, S. K., & Deb, P. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp04684k · Cited by 9
Fokker-Planck equation for lattice vibration: Stochastic dynamics and thermal conductivity
Zeng, Y. D., & Dong, J. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.014306 · Cited by 9
Strong interfacial interactions induced a large reduction in lateral thermal conductivity of transition-metal dichalcogenide superlattices
Zhang, W., Yang, J., & Liu, L. (2019) · RSC Advances · doi:10.1039/c8ra10601k · Cited by 9
Surface phonons limit heat conduction in thin films
Morita, M., & Shiga, T. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.195418 · Cited by 9
Parametrization of Density Functional Tight-Binding Method for Thermal Transport in Bulk and Low-Dimensional Si Systems
Wang, Q., Wang, X., Guo, R., & Huang, B. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b04182 · Cited by 9
Thermal Energy Harvesting
Mouis, M., Chávez‐Ángel, E., Torres, C. M. S., Alzina, F., Costache, M. V., Nassiopoulou, A. G., Valalaki, K., Hourdakis, E., Valenzuela, S. O., Viala, B., et al. (2014) · Wiley eBooks · doi:10.1002/9781118984772.ch7 · Cited by 10
Thermal anisotropy enhanced by phonon size effects in nanoporous materialsPreprint
Romano, G., & Kolpak, A. M. (2016) · DSpace@MIT (Massachusetts Institute of Technology) · Cited by 9
Anisotropy Reversal of Thermal Conductivity in Silicon Nanowire Networks Driven by Quasi-Ballistic Phonon Transport
Kim, B., Barbier-Chebbah, F., Ogawara, Y., Jalabert, L., Yanagisawa, R., Anufriev, R., & Nomura, M. (2024) · ACS Nano · doi:10.1021/acsnano.3c12767 · Cited by 8
Anisotropic Fourier Heat Conduction and phonon Boltzmann transport equation based simulation of time domain thermo-reflectance experiments
Saurav, S., & Mazumder, S. (2024) · International Journal of Heat and Mass Transfer · doi:10.1016/j.ijheatmasstransfer.2024.125698 · Cited by 8
Integrating Newton’s equations of motion in the reciprocal space
Cammarata, A., Dašić, M., & Nicolini, P. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0224108 · Cited by 8
Atomic insights into the sintering behaviour of Ag–Cu solid solution nanoparticles on Ag substrate
Wen, Z., Liu, W., Hang, C., An, R., & Tian, Y. (2024) · Journal of Materials Research and Technology · doi:10.1016/j.jmrt.2024.11.241 · Cited by 8
Molecular structure and thermal conductivity of hydrated sodium aluminosilicate (N-A-S-H) gel under different Si/Al ratios and temperatures: A molecular dynamics analysis
Liu, Y., Ren, S.-Y., Wang, D., Yang, D.-W., Kai, M.-F., & Guo, D. (2025) · AIMS Materials Science · doi:10.3934/matersci.2025014 · Cited by 8
Thermal conductivity predictions of herringbone graphite nanofibers using molecular dynamics simulations
Khadem, M. H., & Wemhoff, A. P. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4792651 · Cited by 8
Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity
Parks, H. L., Kim, H.-Y., Viswanathan, V., & McGaughey, A. J. H. (2020) · Physical Review Materials · doi:10.1103/physrevmaterials.4.083805 · Cited by 9
Effect of embedding nanoparticles on the lattice thermal conductivity of bulk semiconductor crystals
Ezzahri, Y., & Joulain, K. (2013) · Journal of Applied Physics · doi:10.1063/1.4789808 · Cited by 8
Strain-induced band modulation of thermal phonons in carbon nanotubes
Ohnishi, M., & Shiomi, J. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.014306 · Cited by 8
From nanowires to super heat conductors
Yang, L. T., Prasher, R., & Li, D. (2021) · Journal of Applied Physics · doi:10.1063/5.0069551 · Cited by 8
Giant Manipulation of Phonon Hydrodynamics in Ferroelectric Bilayer Boron Nitride at Room Temperature and Beyond
Yang, Z., Yuan, K., Li, N., Zhang, X., & Hu, M. (2022) · ACS Applied Energy Materials · doi:10.1021/acsaem.2c01274 · Cited by 8
Lattice Thermal Transport of BAs, CdSe, CdTe, and GaAs: A First Principles Study
Akil, N. A., & Guo, S. (2023) · Journal of Electronic Materials · doi:10.1007/s11664-023-10305-0 · Cited by 8
Intrinsic to extrinsic phonon lifetime transition in a GaAs–AlAs superlattice
Hofmann, F., Garg, J., Maznev, A. A., Jandl, A., Bulsara, M. T., Fitzgerald, E. A., Chen, G., & Nelson, K. A. (2013) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/25/29/295401 · Cited by 8
Self-citation
Impact of the Regularization Parameter in the Mean Free Path Reconstruction Method: Nanoscale Heat Transport and Beyond
Sánchez-Martínez, M.-Á., Alzina, F., Oyarzo, J., Torres, C. M. S., & Chávez‐Ángel, E. (2019) · Nanomaterials · doi:10.3390/nano9030414 · Cited by 8
Thermal Conductivity and Thermoelectric Power of Semiconductors
Terasaki, I. (2015) · Elsevier eBooks · doi:10.1016/b978-0-12-803581-8.00771-2 · Cited by 8
Atomic Mass Engineering of Ultra-High Thermal Conductivity in Large Bandgap Materials: A Case Study with Boron Arsenide
Wang, T., Li, X. J., 居, Z. 卓. J., Zhang, G., Ma, D., Wu, L., & Zhang, L. (2025) · Chinese Physics Letters · doi:10.1088/0256-307x/42/7/070802 · Cited by 7
Computational uncertainties in the prediction of lattice thermal conductivity of crystalline solids
Srivastava, Y., Gokhale, A. G., & Jain, A. (2025) · Physical review. B./Physical review. B · doi:10.1103/2n3p-hz62 · Cited by 7
Spatially Extended Charge Density Wave Switching by Nanoscale Local Manipulation in a VTe2 Monolayer
Chazarin, U., Lezoualc’h, M., Karn, A., Chou, J., Pai, W. W., Chacon, C., Girard, Y., Repain, V., Bellec, A., Rousset, S., et al. (2024) · Nano Letters · doi:10.1021/acs.nanolett.4c00265 · Cited by 7
Resonant phonons: Localization in a structurally ordered crystal
Beardo, A., Desmarchelier, P., Tsai, C., Rawte, P., Termentzidis, K., & Hussein, M. I. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.195438 · Cited by 7
Thermal transport in semiconductor nanotubes
Malhotra, A., & Maldovan, M. (2018) · International Journal of Heat and Mass Transfer · doi:10.1016/j.ijheatmasstransfer.2018.10.068 · Cited by 7
Impact of the regularization parameter in the mean free path reconstruction method : Nanoscale heat transport and beyond
Sánchez-Martínez, M.-Á., Alzina, F., Oyarzo, J., Torres, C. M. S., & Chávez‐Ángel, E. (2019) · LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas) · Cited by 7
A universal T2 behavior of low temperature thermal conductivity of some simple molecular polycrystals
Romanova, T., Stachowiak, P., Jezowski, A., Krivchikov, A. I., & Vdovychenko, G. A. (2014) · Physica B Condensed Matter · doi:10.1016/j.physb.2014.11.098 · Cited by 7
Bidirectional effect of magnetic field on electronic thermal transport of metals from all-electron first-principles calculations
Yang, J., Yue, S., & Hu, M. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.235153 · Cited by 7
Breakdown of Herring's processes in cubic semiconductors for subterahertz longitudinal acoustic phonons
Markov, M., Sjakste, J., Vast, N., Legrand, R., Perrin, B., & Paulatto, L. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.245201 · Cited by 7
Thermal interface doping strategies based on Bayesian optimization
Hu, R., & Tian, Z. (2022) · Surfaces and Interfaces · doi:10.1016/j.surfin.2022.101847 · Cited by 7
Specular reflection leads to maximum reduction in cross-plane thermal conductivity
Maldovan, M. (2019) · Journal of Applied Physics · doi:10.1063/1.5092341 · Cited by 8
Thermal property and lattice thermal conductivity of three-dimensional pentagonal silicon
Du, P., & Zhou, J. (2021) · Physica B Condensed Matter · doi:10.1016/j.physb.2021.413178 · Cited by 7
Intrinsic to extrinsic phonon lifetime transition in a GaAs–AlAs superlatticePreprint
Hofmann, F., Garg, J., Maznev, A. A., Jandl, A., Bulsara, M. T., Fitzgerald, E. A., Chen, G., & Nelson, K. A. (2013) · DSpace@MIT (Massachusetts Institute of Technology) · Cited by 7
Self-citation
Machine learning for thermal transport and phonon high-order anharmonicity in high thermal conductivity materials: A case study in boron arsenide
Dai, L., Li, M., & Hu, Y. (2025) · Physical Review Materials · doi:10.1103/physrevmaterials.9.045403 · Cited by 6
A Review of Artificial Intelligence-Driven Approaches for Nanoscale Heat Conduction and Radiation
Guo, Z., Carne, D., Khot, K., Feng, D., Lin, G., & Ruan, X. (2025) · Journal of Computing and Information Science in Engineering · doi:10.1115/1.4070202 · Cited by 6
Unusual thermal transport in molecular crystals
Liu, Z., & Chung, P. W. (2023) · Materials Today Physics · doi:10.1016/j.mtphys.2023.101163 · Cited by 6
Anisotropic and inhomogeneous thermal conductivity of sub-micrometer polycrystalline diamond thin films: A Monte Carlo ray tracing simulation study
Baek, J., Bae, J., Hori, T., & Cho, J. (2024) · International Communications in Heat and Mass Transfer · doi:10.1016/j.icheatmasstransfer.2024.107683 · Cited by 6
Investigation of phonon anharmonicity in Se-doped B i 2 T e 3 via temperature-dependent Raman spectroscopy
Liu, R., & Koyano, M. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.174310 · Cited by 6
ALATDYN: A set of Anharmonic LATtice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids
Esfarjani, K., Stokes, H. T., Sadeghi, S. N., Liang, Y., Timalsina, B., Meng, H., Shiomi, J., Liao, B., & Sun, R. (2025) · Computer Physics Communications · doi:10.1016/j.cpc.2025.109575 · Cited by 6
Self-citation
Thermal-driven multi-carrier transport in electronic and energy materials
Liu, T., Wang, T., Zhou, J., Qian, X., & Yang, R. (2025) · Applied Physics Reviews · doi:10.1063/5.0265763 · Cited by 6
Drag of electrons in graphene by substrate surface polar phonons
Koniakhin, S. V., & Nalitov, A. V. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.125403 · Cited by 6
Thermal phonon transport in Si thin film with dog-leg shaped asymmetric nanostructures
Kage, Y., Hagino, H., Yanagisawa, R., Maire, J. K., Miyazaki, K., & Nomura, M. (2016) · Japanese Journal of Applied Physics · doi:10.7567/jjap.55.085201 · Cited by 6
Predicting the thermoelectric figure-of-merit from first principles
Løvvik, O. M., & Berland, K. (2018) · Materials Today Proceedings · doi:10.1016/j.matpr.2017.12.269 · Cited by 6
Monte Carlo study of temperature-dependent non-diffusive thermal transport in Si nanowires
Ma, L., Mei, R., Liu, M., Zhao, X., Wu, Q., & Sun, H. (2017) · Applied Thermal Engineering · doi:10.1016/j.applthermaleng.2017.04.136 · Cited by 6
Modeling ballistic phonon transport from a cylindrical electron beam heat source
Wehmeyer, G. (2019) · Journal of Applied Physics · doi:10.1063/1.5115165 · Cited by 6
Nanostructured Bulk Thermoelectric Materials for Energy Harvesting
Liu, Z., & Mori, T. (2022) · NIMS monographs · doi:10.1007/978-4-431-56912-1_13 · Cited by 6
Engineering thermal transport within Si thin films: The impact of nanoslot alignment and ion implantation
Wang, S., Xiao, Y., Chen, Q., & Hao, Q. (2022) · iScience · doi:10.1016/j.isci.2022.105386 · Cited by 6
Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations
Bichelmaier, S., Carrete, J., & Madsen, G. K. H. (2023) · International Journal of Quantum Chemistry · doi:10.1002/qua.27095 · Cited by 6
Tight Bounds and the Role of Optical Loss in Polariton-Mediated Near-Field Heat Transfer
Pascale, M., & Papadakis, G. T. (2023) · Physical Review Applied · doi:10.1103/physrevapplied.19.034013 · Cited by 6
Impact of quartic anharmonicity on lattice thermal transport in EuTiO3: A comparative theoretical and experimental investigation
Shen, C., Dai, M., Xiao, X., Hadaeghi, N., Xie, W., Weidenkaff, A., Tadano, T., & Zhang, H. (2023) · Materials Today Physics · doi:10.1016/j.mtphys.2023.101059 · Cited by 6
Effects of thermal annealing on thermal conductivity of LPCVD silicon carbide thin films
Tang, L., & Dames, C. (2023) · Journal of Applied Physics · doi:10.1063/5.0161108 · Cited by 6
Material characteristics governing in-plane phonon-polariton thermal conductance
Minyard, J. D., & Beechem, T. E. (2023) · Journal of Applied Physics · doi:10.1063/5.0173917 · Cited by 6
A new two-dimensional intrinsic ferrovalley material: Janus CeIBr monolayer
Li, S., & Lv, J. (2024) · Journal of Applied Physics · doi:10.1063/5.0206486 · Cited by 6
Reconstruction of phonon relaxation times from systems featuring interfaces with unknown properties
Forghani, M., & Hadjiconstantinou, N. G. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.195440 · Cited by 6
The Heat Conduction Renaissance
Sood, A., Pop, E., Asheghi, M., & Goodson, K. E. (2018) · I-THERM :/I-THERM - Intersociety Conference on Thermal Phenomena in Electronic Systems · doi:10.1109/itherm.2018.8419484 · Cited by 9
Low cross-plane thermal conductivity of sub-1 µm polycrystalline silicon thin films for thermoelectric applications
Kim, J., & Cho, J. (2018) · Energy Conversion and Management · doi:10.1016/j.enconman.2018.10.073 · Cited by 6
Phonon relaxation time reconstruction from transient thermal grating experiments and comparison with density functional theory predictions
Forghani, M., & Hadjiconstantinou, N. G. (2019) · Applied Physics Letters · doi:10.1063/1.5062846 · Cited by 6
Anomalously low thermal conductivity in superhard cubic Si3N4
Liu, J., Ju, S., Nishiyama, N., & Shiomi, J. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.064303 · Cited by 6
Measurement of Out-of-Plane Thermal Conductivity of Epitaxial $$\hbox {YBa}_{2}\hbox {Cu}_{3}\hbox {O}_{7-{\delta }}$$ Thin Films in the Temperature Range from 10 K to 300 K by Photothermal Reflectance
Murakami, Y., Goto, H., Taguchi, Y., & Nagasaka, Y. (2017) · International Journal of Thermophysics · doi:10.1007/s10765-017-2294-7 · Cited by 6
High-frequency measurements of thermophysical properties of thin films using a modified broad-band frequency domain thermoreflectance approach
Shahzadeh, M., Rahman, M., Hellwig, O., & Pisana, S. (2018) · Review of Scientific Instruments · doi:10.1063/1.5037117 · Cited by 6
First-Principles Study on Lattice Dynamics and Thermal Conductivity of Thermoelectric Intermetallics Fe3Al2Si3
Sato, N., & Takagiwa, Y. (2021) · Crystals · doi:10.3390/cryst11040388 · Cited by 6
Recent advances in thermoelectrics
Zebarjadi, M., & Chen, G. (2011) · Technical digest - International Electron Devices Meeting/Technical digest · doi:10.1109/iedm.2011.6131525 · Cited by 6
Self-citation
[Renal protective effect of valsartan in diabetic rats].
Wen, H., & Lin, S. (1999) · PubMed · Cited by 6
Comparative analyses of thermal transport in cellulose at crystalline, paracrystalline and amorphous states
Hou, Y., & Dong, R. (2025) · Carbohydrate Polymers · doi:10.1016/j.carbpol.2025.124063 · Cited by 5
Effect of electron–phonon coupling on thermal transport in metals: A Monte Carlo approach for solving the coupled electron–phonon Boltzmann transport equation
Peng, J., Deskins, W. R., Braga, M. H., & Azab, A. E. (2025) · AIP Advances · doi:10.1063/5.0248094 · Cited by 5
Accurate heat flux formula and thermal conductivity calculation in molecular dynamics simulations with machine learning potentials
Hamakawa, T., McGaughey, A. J. H., & Shiomi, J. (2025) · Journal of Applied Physics · doi:10.1063/5.0278501 · Cited by 5
First-principles theory of five- and six-phonon scattering
Xia, Y. (2025) · Physical review. B./Physical review. B · doi:10.1103/zxcz-5q9w · Cited by 5
Modal analysis of the thermal conductivity of nanowires: examining unique thermal transport features
Samaraweera, N., Larkin, J. M., Chan, K.-L., & Mithraratne, K. (2018) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aabe54 · Cited by 5
Mechanical and thermal properties of nanomaterials at sub-50nm dimensions characterized using coherent EUV beams
Hoogeboom-Pot, K. M., Hernández-Charpak, J. N., Frazer, T. D., Gu, X., Turgut, E., Anderson, E. H., Chao, W. L., Shaw, J. M., Yang, R., Murnane, M. M., et al. (2015) · Proceedings of SPIE, the International Society for Optical Engineering/Proceedings of SPIE · doi:10.1117/12.2085615 · Cited by 5
Tunable Thermal Transport in Polysilsesquioxane (PSQ) Hybrid Crystals
Li, P., Yang, S., Zhang, T., Shrestha, R., Hippalgaonkar, K., Luo, T., Zhang, X., & Shen, S. (2016) · Scientific Reports · doi:10.1038/srep21452 · Cited by 5
Long-range interatomic forces can minimize heat transfer: From slowdown of longitudinal optical phonons to thermal conductivity minimum
Han, H., Feng, L., Xiong, S., Shiga, T., Shiomi, J., Volz, S. G., & Kosevich, Y. A. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.054306 · Cited by 5
On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy
Seeberger, P., & Vidal, J. (2017) · EPJ Photovoltaics · doi:10.1051/epjpv/2017006 · Cited by 5
Resonant Thermal Transport in Nanophononic Metamaterials
Hussein, M. I., & Honarvar, H. (2018) · Springer eBooks · doi:10.1007/978-3-319-50257-1_17-1 · Cited by 5
Thermal properties of disordered LixMoS2 : An ab initio study
Bunjaku, T., & Luisier, M. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.034001 · Cited by 5
Mechanical relations between conductive and radiative heat transfer
Venkataram, P. S., Messina, R., Cuevas, J. C., Ben‐Abdallah, P., & Rodríguez, A. W. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.085404 · Cited by 5
Prediction of lattice thermal conductivity of solid argon from anharmonic lattice dynamics method
Hua, B. (2013) · Acta Physica Sinica · doi:10.7498/aps.62.186302 · Cited by 5
Influence of defects on the thermal conductivity of compressed LiF
Jones, R. E., & Ward, D. K. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.054103 · Cited by 5
Analysis of in-plane thermal phonon transport in III–V compound semiconductor superlattices
Kothari, K., & Maldovan, M. (2018) · Nanoscale and Microscale Thermophysical Engineering · doi:10.1080/15567265.2018.1486929 · Cited by 5
Control of Phonon Transport by Phononic Crystals and Application to Thermoelectric Materials
Nomura, M. (2016) · MATERIALS TRANSACTIONS · doi:10.2320/matertrans.mf201606 · Cited by 5
A deviational Monte Carlo formulation of ab initio phonon transport and its application to the study of kinetic effects in graphene ribbons
Landon, C. (2014) · DSpace@MIT (Massachusetts Institute of Technology) · Cited by 5
Size Dependence and Ballistic Limits of Thermal Transport in Anisotropic Layered Two-Dimensional MaterialsPreprint
Li, Z., Liu, Y., Lindsay, L., Xu, Y., Duan, W., & Pop, E. (2017) · arXiv (Cornell University) · doi:10.48550/arxiv.1711.02772 · Cited by 5

Authors: Esfarjani, K., Chen, G., & Stokes, H. T.
Affiliations: Massachusetts Institute of Technology (US)
Brigham Young University (US)
ORCID: Esfarjani, Keivan
Chen, Gang
Stokes, Harold T.
Venue: Physical Review B
Publisher: American Physical Society (APS)
Published: 2011-08-23
Volume: 84
Issue: 8
ISSN: 1098-0121 (ISSN-L)
1550-235X
DOI: 10.1103/physrevb.84.085204
OpenAlex: W1992328011
Cited by: 759
References: 33
Citations by year: 2026: 17 · 2025: 47 · 2024: 41 · 2023: 30 · 2022: 38 · 2021: 53 · 2020: 60 · 2019: 60 · 2018: 75 · 2017: 63 · 2016: 68 · 2015: 73 · 2014: 60 · 2013: 42 · 2012: 25
FWCI: 20.89
Type: journal article
Language: en
Open access: bronze
doi.org
Licence: link.aps.org/licenses/aps-default-license (vor)
link.aps.org/licenses/aps-default-accepted-manuscript-license (am, 365 d)
Locations: Physical Review B (publishedVersion)
arXiv (Cornell University) (submittedVersion)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
DSpace@MIT (Massachusetts Institute of Technology) (submittedVersion, cc-by-nc)
arXiv (Cornell University)
APS
Funders: U.S. Department of Energy
Topics: Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
Physical Sciences › Engineering › Mechanics of Materials › Thermoelastic and Magnetoelastic Phenomena
Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
Keywords: heat transport, thermal conductivity, crystalline silicon, anharmonic force constants, harmonic force constants, interatomic potentials, Green-Kubo formula, phonon lifetime, three-phonon processes, relaxation time approximation, Fermi's golden rule, phonon transport, multiscale modeling

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Heat transport in silicon from first-principles calculations

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Self-check

Citations

Cites

Cited by

Related

Metadata

Record

About these checks