Lattice Dynamics and Thermodynamic Properties of Bulk Phases ...

The hybrid density functional theory was used to study the structural, vibrational, and thermodynamic properties of stable and hypothetical bulk GaTe and InTe ...

The structure of MTe (M=Ga, In) bulk crystals was investigated in dozens of experimental works. It was found that the most stable phase of GaTe ...

Lattice Dynamics and Thermodynamic Properties of Bulk Phases ...

Request PDF | Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from ...

Lattice Dynamics and Thermodynamic Properties of Bulk Phases ...

Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations.

First principles lattice dynamics and thermodynamic properties of ...

The effects of temperature and pressure on the phase stability and thermodynamic properties of α-, θ-, κ- and γ-Al2O3 are reported. The results ...

First-principles lattice dynamics and thermodynamic properties of α ...

The predicted thermodynamic properties and pressure-temperature phase diagram for the four alumina phases show the relative phase stability and ...

Lattice dynamics and thermodynamic properties of Y 3 Al 5 O 12 (YAG)

Anharmonic effects in YAG are weak and quasi-harmonic approximation accurately describes thermal dependence of phonon properties up to the melting point.

First-principles study on the lattice dynamics and thermodynamic ...

The lattice dynamics and thermodynamic properties of Cu2GeSe3 are investigated by first-principles calculations. The obtained phonon ...

Phys. Rev. B 84, 104113 (2011) - Density functional theory study of ...

We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive ...

First-principles calculations of lattice dynamics and thermal ... - Nature

Lattice dynamics has since become an important branch of condensed matter physics and is critical for understanding the thermal properties of ...

First-Principles Study of Lattice Dynamics, Structural Phase ...

... bulk modulus B of the ... First-Principles Study of Lattice Dynamics, Structural Phase Transition, and Thermodynamic Properties of Barium Titanate.

First-principles calculations of lattice dynamics and thermodynamic ...

Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its ...

First-Principles Study of Lattice Dynamics, Structural Phase ...

Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO 3 ) are investigated by using ...

Impact of lattice dynamics on the phase stability of metamagnetic ...

We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of ...

Impact of lattice dynamics on the phase stability of metamagnetic FeRh

In the bulk phase, lattice vibrations contribute with the same sign and in similar magnitude to the isostructural AF-FM phase transition as ...

Lattice dynamics and thermodynamic properties of the B-Sn phase ...

The Gru¨neisen parameters and thermal expansion are calculated in the quasiharmonic approximation for the cubic diamond ~cd! and b-Sn phase and the ...

bulk phases and liquid-vapour interface: Molecular Physics

In the calculation of dynamic properties in bulk phases and thermodynamic quantities of inhomogeneous systems where the interface is physically present, in ...

Ab initio lattice dynamics and thermodynamic properties of SrO ...

Semantic Scholar extracted view of "Ab initio lattice dynamics and thermodynamic properties of SrO under pressure" by M. Souadkia et al.

First-principles calculations of lattice dynamics and thermal ...

Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, ...

Ab initio calculation of lattice dynamics and thermodynamic ...

We investigate the phase transition, elastic constants, phonon dispersion curves, and thermal properties of beryllium (Be) at high pressures ...