Calculation of phonon dispersion curves by the direct method

Parliński, K.

doi:10.1063/1.59457

Cited by 218 publications

(270 citation statements)

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“…We used the direct force constant approach (or supercell method). 58 The construction of the dynamical matrix at the Γ point of the BZ involves separate calculations of the forces in which a fixed displacement from the equilibrium configuration of the atoms within the cell is considered. The use of crystal symmetries aids by reducing the number of such independent displacements, and consequently the computational effort required to study of the different structures considered in this work.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Synthesis and High-Pressure Study of Corundum-Type In₂O₃

et al. 2015

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Section: Theoretical Calculationsmentioning

confidence: 99%

Synthesis and High-Pressure Study of Corundum-Type In₂O₃

et al. 2015

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“…40 The construction of the dynamical matrix at the Γ point of the BZ is particularly simple and involves separate calculations of the forces in which a fixed displacement from the equilibrium configuration of the atoms within the primitive unit cell is considered. Symmetry arguments were taken into account for reducing the number of such independent distortions.…”

Section: Theoretical Detailsmentioning

confidence: 99%

“…41 Thermodynamic properties of the crystals at constant volume are determined by phonons. 40 The ones measured at constant pressure require an anharmonic correction which has been included by hand. 8 We display in Table I the lattice parameters we have used in our calculations which were found through energy minimization.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

Cardona

Kremer²,

Lauck³

et al. 2010

Phys. Rev. B

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We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures, performed using both LDA and GGA exchangecorrelation functionals. We have compared the lattice dynamics obtained in this manner with experimental data and have calculated the one-phonon and two-phonon densities of states. We have also calculated mode Grüneisen parameters at a number of high symmetry points of the Brillouin zone. The electronic part of our calculations has been used to investigate the effect of the 3d core electrons of zinc on the spin-orbit splitting of the top valence bands. The effect of these core electrons on the band structure of the rock salt modification of ZnS is also discussed.

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“…Lattice dynamic calculations were carried out at the zone center (Γ) of the BZ with the direct force constant approach (or supercell method), 32 at several pressures. The construction of the dynamical matrix requires separate calculation of highly converged forces which arise due to fixed displacements of atoms from their equilibrium positions.…”

Section: Overview Of the Calculationsmentioning

confidence: 99%

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄

et al. 2016

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The high-pressure crystal structure, lattice-vibrations, and electronic band structure of BiSbO 4 were studied by ab initio simulations. We also performed Raman spectroscopy, infrared spectroscopy, and diffuse-reflectance measurements, as well as synchrotron powder x-ray diffraction. High-pressure x-ray diffraction measurements show that the crystal structure of BiSbO 4 remains stable up to at least 70 GPa, unlike other known MTO 4 -type ternary oxides. These experiments also give information on the pressure dependence of the unit-cell parameters. Calculations properly describe the crystal structure of BiSbO 4 and the changes induced by pressure on it. They also predict a possible high-pressure phase. A roomtemperature pressure-volume equation of state is determined and the effect of pressure on the coordination polyhedron of Bi and Sb is discussed. Raman-and infrared-active phonons have been measured and calculated. In particular, calculations provide assignments for all the vibrational modes as well as their pressure dependence. In addition, the band structure and electronic density of states under pressure were also calculated. The calculations combined with the optical measurements allow us to conclude that BiSbO 4 is an indirect-gap semiconductor, with an electronic band gap of 2.9(1) eV. Finally, the isothermal compressibility tensor for BiSbO 4 is given at 1.8 GPa. The experimental (theoretical) data revealed that the direction of maximum compressibility is in the (0 1 0) plane at approximately 33º (38º) to the c-axis and 47º (42º) to the a-axis. The reliability of the reported results is supported by the consistency between experiments and calculations.

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Calculation of phonon dispersion curves by the direct method

Cited by 218 publications

References 0 publications

Synthesis and High-Pressure Study of Corundum-Type In₂O₃

Synthesis and High-Pressure Study of Corundum-Type In₂O₃

Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄

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Calculation of phonon dispersion curves by the direct method

Cited by 218 publications

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Synthesis and High-Pressure Study of Corundum-Type In2O3

Synthesis and High-Pressure Study of Corundum-Type In2O3

Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4

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Product

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Synthesis and High-Pressure Study of Corundum-Type In₂O₃

Synthesis and High-Pressure Study of Corundum-Type In₂O₃

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄