First principles lattice dynamics and thermodynamic properties of ...

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

We obtain the finite temperature thermodynamic properties of γ-Al 2 O 3 , including entropy, chemical potential, heat capacity, thermal expansion coefficient, ...

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

Here we investigated the pre-perovskite PbTiO 3 (PP-PTO) nanowire phase at finite temperatures employing first-principles quasiharmonic calculations.

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

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

and γ-Al>2>O>3> and solid state temperature-pressure phase ...

First-principles lattice dynamics and thermodynamic properties of α-, θ-, κ- and γ-Al2O3 and solid state temperature-pressure phase diagram.

Lattice Dynamics and Thermodynamic Properties of Bulk Phases ...

Calculated Helmholtz free energy of monolayer formation confirms that hexagonal monolayers are more stable than rectangular monolayers.

First principles lattice dynamics and thermodynamic properties of ...

First principles lattice dynamics and thermodynamic properties of four Al2O3 and solid-state temperature and pressure phase diagrams.

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

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

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

Abstract. We perform first-principles calculations of the lattice dynamics and the thermodynamic properties of LaCl3 and LaBr3 .

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 ...

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 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 lattice dynamics and thermodynamic properties of ...

Abstract. It was recently found that nanowires of PbTiO 3 synthesized through an intermediate pre-perovskite phase exhibit enhanced spontaneous ...

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 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 thermodynamic ...

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

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

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 ...

Lattice Dynamics and Thermodynamic Properties - SpringerLink

The dynamical properties of atoms in crystalline solids are reviewed, in the framework of the quasi-harmonic approximation for the Born-Oppenheimer ...

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 lattice dynamics and thermodynamic ...

Request PDF | First-principles study of lattice dynamics and thermodynamic properties of LaCl_ {3} and LaBr_ {3} | We perform first-principles calculations ...

4}$: Density-functional calculations using a linear response theory

We present a first-principles investigation of the lattice dynamics and thermodynamical properties of a complex hydride N a A l H 4 , a ...