Journal ArticleDOI
The ground state and the bonding properties of the hypothetical cubic zinc-blende-like GeC and SnC compounds
TLDR
In this paper, the structural and electronic properties of group-IV zinc-blende-like compounds GeC, SnC using the full-potential linearized augmented plane wave (FP-LAPW) approach within the density functional theory (DFT) in the local spin density approximation (LSDA) including the generalized gradient approximation (GGA).About:
This article is published in Physics Letters A.The article was published on 2001-04-23. It has received 44 citations till now. The article focuses on the topics: Density functional theory & Bulk modulus.read more
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Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface
TL;DR: In this paper, the adhesion, stability, electronic structure, and bonding of Fe/WC interfaces were studied using first-principles calculations, and the effects of the interface on the electronic structures of both the metal Fe and ceramic WC are mainly localized within the first and second layers of the interfaces.
Journal ArticleDOI
Full potential linearized augmented plane wave calculations of structural and electronic properties of GeC, SnC and GeSn
TL;DR: In this paper, a theoretical study of structural and electronic properties of GeC, SnC and GeSn using the full potential linearized augmented plane wave method was presented, where the generalized gradient approximation was used for the exchange-correlation potential.
Journal ArticleDOI
Interfacial properties and electronic structure of β-SiC(111)/α-Ti(0001): A first principle study
TL;DR: In this article, the authors investigated the influence of stacking sites and tilt direction on the interface bonding and fracture toughness and obtained the adhesion strength, interface energy, interfacial fracture toughness, and electronic structure of β-SiC(111)/α-Ti(0001) interfaces.
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First principles calculation of interfacial stability, energy and electronic properties of SiC/ZrB 2 interface
TL;DR: In this article, first-principles calculations based on density functional theory (DFT) were performed on the interfacial model of SiC/ZrB2 composite coating.
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First-principles calculation on β-SiC(111)/α-WC(0001) interface
TL;DR: In this article, the α-WC(0001) surface and β-SiC(111)/α-WC (0001) interface were studied by first-principles calculation based on density functional theory.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.