Ab initio calculations of lattice dynamics of crystals

Savrasov, S. Y.; Maksimov, Evgenii G.

doi:10.3367/ufnr.0165.199507d.0773

Cited by 21 publications

(14 citation statements)

References 4 publications

(4 reference statements)

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“…( 13) can be interpreted as an expansion of |δ ± kj in terms of |χ k+q α in the local coordinate system displaced with the atom; the convergence with respect to the number of orbitals per atom must be about the same as for the unperturbed state. This is in contrast with the expression of the standard perturbation theory where, for the expansion of |δ ± kj , only the change in the coefficients A kj α is taken into account [first contribution to (13)].…”

Section: Theorymentioning

confidence: 97%

“…In recent publications 10,12,13 we have demonstrated the ability of our linear-response method to compute whole phonon dispersions and electron-phonon interactions in such complicated systems as transition metals N b and M o. In the present paper we will describe application of the method for calculating phonon dispersions in the materials with a few atoms per unit cell and with a relatively open crystalline structures.…”

Section: Applicationsmentioning

confidence: 99%

“…The present formulation is thus very efficient computationally which is demonstrated by an increasing number of applications to the problem of lattice dynamics in recent years. [5][6][7][8][9][10][11][12][13][14] .…”

Section: Introductionmentioning

confidence: 99%

“…These, first of all, include static dielectric, structural, and vibrational properties of semiconductors and insulators such as screening response to point charges and electric fields, effective charges and dielectric constants, as well as whole phonon spectra [4][5][6][7][8] . Ab initio calculations of the wave-vector dependent lattice dynamical properties for metallic systems have also recently been performed [9][10][11][12][13][14] . Among them, transition metals, their alloys and compound provide one of the fascinating areas in the study of phonons in crystal lattice.…”

Section: Introductionmentioning

confidence: 99%

“…Unfortunately, with decreasing bandwidth, the plane-wave expansion of the pseudo wave functions converges more slowly and it becomes less advantageous to employ pseudopotentials. Indeed, until most recently [9][10][11][12][13][14] , the literature contains no ab initio calculations of phonon dispersions for transition-metal systems.…”

Section: Introductionmentioning

confidence: 99%

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Linear-response theory and lattice dynamics: A muffin-tin-orbital approach

1996

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A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for representing first-order corrections to the one-electron wave functions. This makes it possible to greatly facilitate the treatment of the materials with localized orbitals. We derive variationally accurate expressions for the dynamical matrix. We also show that large incomplete-basis-set corrections to the first-order changes in the wave functions exist and can be explicitly calculated. Some usefull hints on the k-space integration for metals and the self-consistency problem at long wavelengths are also given. As a test application we calculate bulk phonon dispersions in Si and find good agreement between our results and experiments. As another application, we calculate lattice dynamics of the transition-metal carbide N bC. The theory reproduces the major anomalies found experimentally in its phonon dispersions. The theory also predicts an anomalous behavior of the lowest transverse acoustic mode along the (ξξ0) direction. Most of the calculated frequencies agree within a few percent with those measured.

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Section: Theorymentioning

confidence: 97%

Section: Applicationsmentioning

confidence: 99%