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

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 ...

[1307.0315] First-principles study of the lattice dynamical properties ...

By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties.

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

Lattice dynamics is the study of the collective atomic vibrations in a crystal. The concept of phonons was introduced by Tamm in 1930 through an ...

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 dynamics and thermodynamic ...

First-principles calculations of lattice dynamics and thermodynamic properties of orthorhombic LiInS2 and LiInSe2 and chalcopyrite LiInTe2 have been ...

First-principles study of lattice dynamical properties of ... - NASA ADS

Abstract. Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature P 21/n and ground-state P 21/c ...

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

First-principles study of the lattice dynamical properties of strontium ruthenate, Naihua Miao, Nicholas C Bristowe, Bin Xu, Matthieu J ...

Phys. Rev. B 76, 064307 (2007) - First-principles study of lattice ...

First-principles study of lattice dynamics and thermodynamic properties of L a ⁢ C l 3 and L a ⁢ B r 3 · Bo Liu, Mu Gu, Zeming Qi, Xiaolin Liu, ...

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 the lattice dynamical properties of strontium ...

First-principles study of the lattice dynamical properties of strontium ruthenate, Naihua Miao, Nicholas C Bristowe, Bin Xu, ...

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

The main objective of the present work is to understand the phonon and thermal properties of Mg2Si and Mg2Sn, which are important to estimate their thermal ...

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

First-principles study of the lattice dynamical properties of strontium ruthenate · Miao, Naihua; Bristowe, Nicholas C.; Xu, Bin; Verstraete, Matthieu J.; Ghosez ...

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, ...

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

First-principles study of structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals ZrXY (X=Si,Ge; Y=S,Se) · Cite this article ...

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 studies of lattice dynamics and thermal properties of ...

First-principles studies of lattice dynamics and thermal properties of Mg2Si1−xSnx - Volume 30 Issue 17.

First principles study on structural, lattice dynamical and thermal ...

In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated ...

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

The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the ...

Phonon properties and thermal conductivity from first principles ...

The harmonic force constants are the input to harmonic lattice dynamics calculations, which provide the phonon frequencies and eigenvectors. The ...

First-principles study of the electronic, optical properties and lattice ...

First-principles calculations of the electronic, optical properties and lattice dynamics of tantalum oxynitride are performed with the density functional ...