Journal ArticleDOI
Thermodynamic properties of MgO under high pressure from first-principles calculations
TLDR
In this article, the equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method.Abstract:
The equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method. The obtained results are consistent with the experimental data and those calculated by others. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V-0 on pressure P, cell volume V on temperature T, and Debye temperature Theta and specific heat C-V on pressure P are successfully obtained. The variation of the thermal expansion alpha with temperature and pressure is investigated, which shows the temperature has hardly any effect on the thermal expansion alpha at higher pressure. (c) 2005 Elsevier B.V. All rights reserved.read more
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Thermal expansion of periclase (MgO) and tungsten (W) to melting temperatures Sample: T = 298 K
L. S. Dubrovinsky,S. K. Saxena +1 more
Abstract: Abstract In situ x-ray data on molar volumes of periclase and tungsten have been collected over the temperature range from 300 K to melting. We determine the temperature by combining the technique of spectroradiometry and electrical resistance wire heating. The thermal expansion (α) of periclase between 300 and 3100 K is given by α=2.6025 10−5+1.3535 10−8 T+6.5687 10−3 T−1−1.8281 T−2.For tungsten, we have (300 to 3600 K) α=7.862 10−6+6.392 10−9 T.The data at 298 K for periclase is: molar volume 11.246 (0.031) cm3, α=3.15 (0.07) 10−5 K−1, and for tungsten: molar volume 9.55 cm3, α=9.77 (10.08) 10−6 K−1.
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Pressure-volume-temperature relations in MgO: An ultrahigh pressure-temperature scale for planetary sciences applications
TL;DR: Wu et al. as mentioned in this paper introduced a thermal equation of state (EOS) of MgO which appears to be predictive up to the multimegabar and thousands of kelvin range.
Journal ArticleDOI
Pressure induced phase transition in ZnS
TL;DR: In this paper, the phase transition of ZnS from the zincblende (ZB) structure to the rocksalt (RS) structure was investigated by the ab initio plane-wave pseudopotential density functional theory method.
Journal ArticleDOI
First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite
TL;DR: In this paper, the structural, elastic, electronic, optical and thermal properties of the semiconductor perovskite CsPbCl 3 were investigated using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA) and local density approximation (LDA).
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First-principles study of the structural, elastic, electronic, optical and thermodynamic properties of the cubic perovskite CsCdCl3 under high pressure
TL;DR: In this paper, the structural, elastic, electronic, optical and thermodynamic properties of perovskite chloride CsCdCl3 were investigated using the pseudo-potential plane wave (PP-PW) within the generalized gradient approximation (GGA) and local density approximation (LDA).
References
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Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
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Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
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Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
Victor Milman,Björn Winkler,J. A. White,Chris J. Pickard,Mike C. Payne,Elena Akhmatskaya,R. H. Nobes +6 more
TL;DR: In this article, the authors provide an overview of plane-wave pseudopotential density functional theory (DFT) methods applicable to studies of large periodic systems and present a number of algorithmic implementations, including ultrasoft pseudopotentials, efficient iterative schemes for solving the one-electron DFT equations, and computationally efficient codes for massively parallel computers.