First|principles study of lattice dynamical properties of the room ...

First-principles study of lattice dynamical properties of the room ...

Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature $P{2}_{1}/n$ and ...

[2111.11573] First-principles study of lattice dynamical properties of ...

Title:First-principles study of lattice dynamical properties of the room-temperature P2_1/n and ground-state P2_1/c phases of WO_3 ; https://doi.

First-principles study of lattice dynamical properties of the room ...

Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the $P2_1/n$ and $P2_1/c$ phases, reporting zone- ...

First-principles study of lattice dynamical properties of the room ...

First-principles study of lattice dynamical properties of the room-temperature P21/n and ground-state P21/c phases of WO3 · H. Hassani, B. Partoens, +1 author. P ...

First-principles study of lattice dynamical properties of the room ...

Request PDF | First-principles study of lattice dynamical properties of the room-temperature P 2 1 / n and ground-state P 2 1 / c phases of WO 3 | Using ...

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

The lattice dynamics of room temperature tetragonal phase of CaFe2As2 is studied by first-principles calculations based on the ab initio pseudopotential and ...

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

The article reviews a mixed-space approach to treating the interactions between lattice vibration and polarization, its applications to accurately predicting ...

First-principles study of lattice dynamical properties of ... - Phythema

First-principles study of lattice dynamical properties of the room-temperature P21/n and ground-state P21/c phases of WO3. H. Hassani, B. Partoens, ...

A first-principles study on lattice dynamics, thermodynamics and ...

This work aims at presenting a first-principles study of the structure, lattice dynamics, elastic and thermodynamic properties under high pressures of Li2Se in ...

First-principle studies of the lattice dynamics of crystals, and related ...

Then, we present the additional formalism leading to the following properties of minerals: the infra-red and Raman spectra; the prediction of (meta)stability or ...

First-principles study of the lattice dynamics of Sb2S3

The effect of Born effective charges is taken into account using a mixed-space approach, resulting in the splitting of longitudinal and transverse optical (LO- ...

First-principles study of lattice dynamical properties of the room ...

First-principles study of lattice dynamical properties of the room-temperature P21/n and ground-state P21/c phases of WO3 ; Journal: Physical Review B, 2022, № 1.

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

In conclusion, the article reviews a mixed-space approach to treating the interactions between lattice vibration and polarization, its applications to ...

First-principles studies of lattice dynamics and thermal properties of ...

We present the results of a mixed-space approach, based on first-principles calculations, to investigate phonon dispersions and thermal ...

FIRST-PRINCIPLES CALCULATION OF THE DYNAMICAL AND ...

We have performed detailed studies of the lattice dynamics and thermodynamic properties of CuInSe2 within the density functional ...

First-principles study of structural, elastic, lattice dynamical and ...

First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb) · Full Article · Figures & data · References ...

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

... lattice dynamics and thermodynamic properties for Yb14MnSb11 ... Systematic first-principles calculations were performed to study the lattice dynamics ...

Phys. Rev. B 92, 054301 (2015) - Physical Review Link Manager

Self-consistent phonon calculations of lattice dynamical properties in cubic S r T i O 3 with first-principles anharmonic force constants.

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

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

First-Principles Lattice Dynamics Method for Strongly Anharmonic ...

room temperature. ... We reviewed our recent development of a first-principles framework to study lattice dynamical properties of strongly.