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First‐principles elastic constants and electronic structure of BP, BAs, and BSb
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In this paper, a first-principles total energy calculation of the structural and the elastic properties for the series of boron compounds BP, BAs, and BSb has been carried out.Abstract:
We have carried out a first-principles total-energy calculation of the structural and the elastic properties for the series of boron compounds BP, BAs, and BSb. We have applied the augmented plane-wave plus local-orbitals method with both the local-density approximation (LDA) and the generalized gradient approximation (GGA). Since there have been no previous theoretical or experimental determinations, our calculations provide the first available information on the elastic constants of these materials. The elastic constants have been derived by the stress-strain relation. We have calculated all of the equilibrium structural parameters for both phases: rock salt and zinc blende structures. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)read more
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Hot carrier solar cells: Principles, materials and design
Dirk König,K. Casalenuovo,K. Casalenuovo,Yasuhiko Takeda,Gavin Conibeer,Jean-François Guillemoles,Robert Patterson,L.M. Huang,Martin A. Green +8 more
TL;DR: In this paper, the concept of hot carrier solar cells is discussed in terms of carrier cooling, conditions of energy and carrier selectivity for the energy selective contacts and macroscopic device behaviour.
Journal ArticleDOI
FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
TL;DR: In this paper, the effect of high-pressures on the structural and elastic properties of XP zinc-blende compounds, with X = B, Al, Ga and In, has been investigated using the full-potential augmented plane wave plus local orbitals method within density functional theory.
Journal ArticleDOI
First-principles study of the structural and electronic properties of III-phosphides
TL;DR: In this paper, the structural and electronic properties of tetrahedrally coordinated III-phosphide semiconductors were computed using generalized gradient approximation (GGA) and density functional theory.
Journal ArticleDOI
Ab initio study of structural and electronic properties of III-arsenide binary compounds
TL;DR: In this article, a density-functional theory study of structural and electronic properties of III-arsenide compounds BAs, AlAs, GaAs, and InAs is presented for the exchange-correlation potential, local density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, its pressure derivative, and cohesive energy.
Journal ArticleDOI
Structural phase transition, elastic and thermal properties of boron arsenide: Pressure-induced effects
TL;DR: In this article, the phase transition of boron arsenide (BAs) has been studied by means of a density-functional theory calculation and features such as structural phase stability, elastic properties, sound velocity, Debye temperature and melting temperature have been obtained at zero and high pressures.
References
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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.
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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.
Journal ArticleDOI
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.