<i>Ab initio</i>molecular dynamics for liquid metals

Kresse, Georg; Häfner, J.

doi:10.1103/physrevb.47.558

Cited by 39,300 publications

(19,247 citation statements)

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“…First-principles calculations of TiCoSb-based half-Heusler compounds were performed within the density functional theory (DFT) framework as implemented invia Vienna Ab initio Simulation Package (VASP) code [20]- [22]. The projector augmented wave (PAW) method were used to span out the valence electron density, using the generalized gradient approximation (GGA) in the scheme of Perdew-Burkr-Ernzerhof (PBE) was adopted for the exchange-correlation functional [23].…”

Section: Computational Detailsmentioning

confidence: 99%

First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

Sun¹,

Li²,

Zhao³

et al. 2015

MSCE

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The M-doping (M = Zr, Hf) effects on the electronic structures and thermoelectric performance of TiCoSb were studied by first-principles calculations. The band structure analysis shows that substituting Ti with M does not change the band structures of these systems significantly. Most of the M-doped systems have a lower band gap value than that of TiCoSb; especially Ti 0.5 Zr 0.5 CoSb has the lowest energy band gap value of 0.971 eV. Besides, the amplitudes of the density of states in the region of the valence bands for M-doped systems show a similar but slightly higher value than TiCoSb. Those suggest that these compounds could have better thermoelectric performance than TiCoSb. The phonon dispersion relations show that the larger mass of Zr/Hf with respect to Ti lowers the optical modes and induces mixing with the acoustic branches. Our calculations offer a valuable insight on how to characterize complicated crystal structures of thermoelectric materials and optimize the material composition.

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Section: Computational Detailsmentioning

confidence: 99%

First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

Sun¹,

Li²,

Zhao³

et al. 2015

MSCE

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“…We performed all calculations in this work with projector augmented wave (PAW) potentials 20,21 supplied with the Vienna ab initio Simulation Package (VASP) [22][23][24][25] . Our error correction values pertain explicitly to the set of PAW potentials we used, as specified in Table IV in the Appendix (see Section IV for further discussion on transferability to other sets of atomic potentials).…”

Section: A Dft Calculationsmentioning

confidence: 99%

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

et al. 2013

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Density functional theory is widely used to predict materials properties, but the local density approximation and generalized gradient approximation exchange-correlation functionals are known to poorly predict the energetics of reactions involving molecular species. In this paper, we obtain corrections for the O2, H2, N2, F2, and Cl2 molecules within the Perdew-Burke-Enzerhof GGA, Perdew-Wang GGA, and Perdew-Zunger LDA exchange-correlation functionals by comparing DFTcalculated formation energies of oxides, hydrides, nitrides, fluorides, and chlorides to experimental values. We also show that the choice of compounds used to obtain the correction is significant, and we use a leave one out cross-validation approach to rigorously determine the proper fit set. We report confidence intervals with our correction values, which quantifies the variation caused by the choice of fit set after outlier removal. The remaining variation in the correction values is on the order of 1 kcal/mol, which indicates that chemical accuracy is a realistic goal for these systems.

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“…Experimental lattice parameters of bulk Cr2O3 [Khamlich 2011] are used for the graphene/Cr2O3 system, and a graphene-Cr2O3 distance of 2.00 Å was obtained after relaxation. The DFT calculations were performed using the Vienna ab-initio simulation package (VASP) [Kresse 1993, Kresse 1996, employing the local spin density approximation (LSDA). We have used a 11 × 11 × 1 Γ-centered k-point grid for the self-consistent This is an author-produced, peer-reviewed version of this article.…”

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confidence: 99%