A first|principles study on lattice dynamics

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

Lattice dynamics, thermodynamics and elastic properties are studied for Li2Se under high pressure. ... First-principles calculations have been employed.

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 ...

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

Abstract ... Our results demonstrate that Li2Se in the anti-fluorite structure phase keeps dynamically stable until 100 GPa. The elastic constants and ...

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 ...

First-principles study of the lattice dynamics of Sb2S3

We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the ...

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

... The lattice dynamics and thermodynamic properties of this compound are investigated by first-principles calculations in [20] . The authors ...

First-Principles Study of Lattice Dynamics and Thermodynamics of ...

Many of the technologically important properties of TiO2 are closely related to the lattice dynamics of the crystal. Information about its ...

First-Principles Study of Anharmonic Lattice Dynamics in Low ...

We report a study of the anharmonic lattice dynamics in low lattice thermal conductivity (${\mathbit{\ensuremath{\kappa}}}_{\mathbit{l}}$) ...

First-principles Study of Lattice Dynamics in Crystals

Lattice dynamics is a key component in solid state physics. It helps the understanding of many physical properties like structural phase transitions and ...

First-principles study of lattice dynamics and thermodynamics of ...

The thermodynamical properties are deduced from the calculated Helmholtz free energy by taking into account the electronic contribution and lattice vibrational ...

First-principles study of lattice dynamics and thermodynamics of ...

First-principles study of lattice dynamics and thermodynamics of TiO2 polymorphs ... Inorg Chem. 2011 Aug 1;50(15):6996-7003. doi: 10.1021/ic200349p. Epub 2011 ...

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

Abstract:We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively.

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 Dynamics of K 2 SO 4

Using a newly developed first-principles approach to simulations of ionic molecular crystals, we performed static relaxation, molecular-dynamics simulation, and ...

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 on the lattice dynamics and thermodynamic ...

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

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

BaCeO 3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ...

First-principles study of lattice dynamics, structural phase ..|INIS

[en] Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO_3) are investigated by using first-principles ...

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

The crystal lattice is never rigid. Due to temperature, external fields or pressure, the nuclei vibrate, the lattice distorts, ...

First-principles study of the lattice dynamics of K2SO4 - PubMed

First-principles study of the lattice dynamics of K2SO4. Phys Rev B Condens Matter. 1991 Mar 1;43(7):6202-6205. doi: 10.1103/physrevb.43.6202. Authors. D Liu ...