Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon

Jain, Ankit; McGaughey, Alan J. H.

doi:10.1016/j.commatsci.2015.08.014

Cited by 82 publications

(45 citation statements)

References 35 publications

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“…As a point of comparison, consider the differences in forces for the same configurations using different pseudopotentials, which subsequently result in~15% standard deviation in thermal conductivity. 38 Thus, errors much greater than 10% are quite substantial and are larger than the differences one would expect to observe from improving the ab initio calculations. Consequently, even though these popular EIPs have been extensively used to model c-Si and c-Ge, the dynamics are not representative of the real materials.…”

Section: Resultsmentioning

confidence: 93%

Empirical interatomic potentials optimized for phonon properties

et al. 2017

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Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of accurate empirical interatomic potentials for different systems. As a result, this issue has become a major barrier to realizing the promise associated with advanced atomistic-level modeling techniques. Here, we present a general method for specifically optimizing empirical interatomic potentials from ab initio inputs for the study of phonon transport properties, thereby resulting in phonon optimized potentials. The method uses a genetic algorithm to directly fit the empirical parameters of the potential to the key properties that determine whether or not the atomic level dynamics and most notably the phonon transport are described properly.

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Section: Resultsmentioning

confidence: 93%

Empirical interatomic potentials optimized for phonon properties

et al. 2017

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“…Projector augmented wave (PAW) pseudopotentials were used for the interactions among atoms 26,27 and the kinetic energy cut off for the plane-wave basis was set to 500 eV. 22,28,29 As for the third-order anharmonic IFCs, the translational invariance constraint was enforced via the Lagrangian multiplier method 30 (provided in the ESI †). During the structure optimizations, both the atom positions and lattice constants were fully relaxed until the maximum force acting on each atom was less than 10 À5 eV Å À1 .…”

Section: Computational Detailsmentioning

confidence: 99%

Anisotropic thermal transport in Weyl semimetal TaAs: a first principles calculation

Ouyang

Xiao

Tang

et al. 2016

Phys. Chem. Chem. Phys.

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A fundamental understanding of the phonon transport property is crucial to predict the thermal management performance in micro/nano-electronic devices. By combining first principle calculations and Boltzmann phonon transport equation, we investigate thermal transport in TaAs-a typical Weyl semimetal. The lattice thermal conductivity of TaAs at room temperature was found to be 39.26 W mK(-1) and 24.78 W mK(-1) along the a(b) and c crystal axis, respectively, showing obvious anisotropy. Detailed analyses of the mode level phonon properties further revealed that the three acoustic phonon modes dominate the overall thermal transport and the major phonon scattering channels in this typical Weyl semimetal were TA1/TA2/LA + O ↔ O and A + A ↔ O. The representative phonon mean free path of TaAs was also calculated in this paper, which provide helpful guidance for the thermal management of TaAs-based electronic devices.

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“…The nonexhausted list is so long that in many cases it is hard to fully conduct all the tests. In fact, some options/parameters can be chosen based on personal experience . However, some parameters should be carefully tested for the convergence, such as the cutoff distance (item 9) when evaluating the cubic IFCs and the Q ‐grid size (item 11) when calculating the thermal conductivity.…”

Section: Thermal Transport Propertiesmentioning

confidence: 99%

“…However, if there are noncovalent‐bonding atoms close to each other in some systems, it would be safe to test the vdW to see whether there exist vdW interactions and what is the effect. In most situations, there should be always some difference by considering the vdW or not, and the difference can be accepted considering even the results from PBE and LDA are not always exactly the same . Moreover, beyond 2D systems, there exists a special type of interlayer interaction, namely covalent‐like quasibonding, recently found in bulk BP and other strong‐interlayer‐coupled materials, such as PtS 2 and PtSe 2 .…”

Section: Thermal Transport Propertiesmentioning

confidence: 99%

Thermal Transport in Phosphorene

2018

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Phosphorene, a novel elemental 2D semiconductor, possesses fascinating chemical and physical properties which are distinctively different from other 2D materials. The rapidly growing applications of phosphorene in nano/optoelectronics and thermoelectrics call for comprehensive studies of thermal transport properties. In this Review, based on the theoretical and experimental progresses, the thermal transport properties of single-layer phosphorene, multilayer phosphorene (nanofilms), and bulk black phosphorus are summarized to give a general view of the overall thermal conductivity trend from single-layer to bulk form. The mechanism underlying the discrepancy in the reported thermal conductivity of phosphorene is discussed by reviewing the effect of different functionals and cutoff distances on the thermal transport evaluations. This Review then provides fundamental insight into the thermal transport in phosphorene by reviewing the role of resonant bonding in driving giant phonon anharmonicity and long-range interactions. In addition, the extrinsic thermal conductivity of phosphorene is reviewed by discussing the effects of strain and substrate, together with phosphorene based heterostructures and nanoribbons. This Review summarizes the progress of thermal transport in phosphorene from both theoretical calculations and experimental measurements, which would be of significance to the design and development of efficient phosphorene based nanoelectronics.

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Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon

Cited by 82 publications

References 35 publications

Empirical interatomic potentials optimized for phonon properties

Empirical interatomic potentials optimized for phonon properties

Anisotropic thermal transport in Weyl semimetal TaAs: a first principles calculation

Thermal Transport in Phosphorene

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