Theory of structural properties of covalent semiconductors

Wendel, H.; Martin, Richard M.

doi:10.1103/physrevb.19.5251

Cited by 211 publications

(13 citation statements)

References 31 publications

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“…44) we see that the elements of C(q) relate the amplitude of the polarization produced by the displacements of ions of one type (K') to the amplitude of the Coulomb field produced at another site (K). Instead of (4.30) we write w 2 mu = Ru -eZE(C) From (4.…”

Section: Coulomb Matrix and Electric Fieldsmentioning

confidence: 96%

Phonons: Theory and Experiments I

Brüesch¹

1982

Springer Series in Solid-State Sciences

250

140

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Section: Coulomb Matrix and Electric Fieldsmentioning

confidence: 96%

Phonons: Theory and Experiments I

Brüesch¹

1982

Springer Series in Solid-State Sciences

250

140

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“…Good agreement is also observed for the X point. This is particularly satisfying because the TA( X phonon mode is believed to induce significant amounts of charge transfer between chemical bonds [52].…”

Section: Dynamical Properties Phonon Frequencies and Eigenvectorsmentioning

confidence: 99%

“…The internal-strain tensor A a P , (~) is defined as the proportionality constant between the sublattice displacement d,( K and the applied macroscopic The internal-strain parameter can be obtained from the longitudinal phase function +Jq) for q = (27r/a)(S, S, S> and S + 0 according to [52,531 From the obtained values of the phase function c#+(q), we derive a value ( = 0.379 (cf. Table V).…”

Section: Internal-strain Parameter and Elastic Constantsmentioning

confidence: 99%

Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

Karch

Pavone

Windl

et al. 1995

Int J of Quantum Chemistry

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We present first-principles calculations of the structural, lattice dynamical, and thermal properties as well as Raman results for cubic silicon carbide (3C Sic). The plane-wave pseudopotential approach to density functional theory (DET) in the local density approximation has been used to calculate the equilibrium properties of 3C Sic, i.e., the ground-state energy, the band structure, the valence electron density, the lattice constant, the bulk modulus, its pressure derivative, and the ionicity factor of the chemical bonds. The linear-response theory within DET has been used to obtain the phonon frequencies, the eigenvectors, and the mean-square atomic displacements. Furthermore, we calculated the mode Gruneisen parameters, the internal-strain parameter, the elastic constants, the Born effective charge, and the high-frequency dielectric constant. The specific heat at constant volume and at constant pressure, the thermal expansion coefficient, the temperature dependence of the lattice constant, and that of the isothermal and adiabatic bulk modulus have been derived within the quasi-harmonic approximation. Finally, the second-order Raman spectrum of 3C Sic has been calculated using phenomenological polarizability coefficients and ab initio frequencies and eigenvectors. 0 1995 John Wiley Kr Sons, Inc.

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“…Одна з них заснована на моделюванні коливальної моди шляхом утворення суперґратниці (надґратниці) і подальшого зсуву йонів у ній [4]. Визначення різниці повних енергій деформованого (що викликане, відповідно, однією з нормальних мод коливань) і недеформованого кристалів дозволяє визначити енергію одержаного таким чином «вмороженого» фонона.…”

Section: вступunclassified

The Theory of Phonons in Metals

Sichkar

2015

Usp. Fiz. Met.

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Theory of structural properties of covalent semiconductors

Cited by 211 publications

References 31 publications

Phonons: Theory and Experiments I

Phonons: Theory and Experiments I

Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

The Theory of Phonons in Metals

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