A first|principles lattice dynamical study of type|I

A first-principles lattice dynamical study of type-I, type-II, and type ...

The pristine crystalline type-I, type-II, and type-VIII silicon clathrates have been studied using state of the art first-principles ...

(PDF) A first-principles lattice dynamical study of type-I, type-II, and ...

PDF | The pristine crystalline type-I, type-II, and type-VIII silicon clathrates have been studied using state of the art first-principles calculations.

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 ...

A first-principles lattice dynamical study of type-I, type-II, and ... - OUCI

A first-principles lattice dynamical study of type-I, type-II, and type-VIII silicon clathrates. https://doi.org/10.1007/s10853-016-9766-1 ·. Journal: Journal ...

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 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 on the lattice dynamics, electronic, mechanical ...

p-type doping in TiXSn (X = Ni, Pd, Pt) compounds demonstrates better thermoelectric performance than n-type doping. At 300 K, the lattice thermal conductivity ...

A first principles study of lattice dynamical and electronic properties ...

PDF | The Yb-pnictides have drawn considerable interest in the field of solid state and material science due to it's diverge applications in the.

Anharmonic lattice dynamics in type-I clathrates from first-principles ...

The anharmonic lattice dynamics of ( S r / B a ) 8 ⁢ G a 1 6 + x ⁢ G e 3 0 − x type-I clathrates are studied using first-principles calculations

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

The structural, phonon, and thermodynamic properties of six TiO(2) polymorphs, i.e., rutile, anatase, columbite, baddeleyite, orthorhombic I, and cotunnite, ...

First-principles model potentials for lattice-dynamical studies - arXiv

First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides.

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 P21/n and ground-state P21/c phases of WO3 ...

First-principles study of the lattice dynamics of Sb2S3

We present a lattice dynamics study of orthorhombic antimony sulphide (Sb 2 S 3 ) obtained using density-functional calculations in conjunction with the ...

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

Systematic first-principles calculations were performed to study the lattice dynamics ... type semiconductor - a small amount of unoccupied ...

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

First-principles study of lattice stability of ReO3-type hypothetical TaO3. Ravi, C.; Kaur, Gurpreet; Bharathi, A. Computational Materials Science, Vol. 90 ...

First-principles model potentials for lattice-dynamical studies

First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides ...

First principles study of electronic, elastic and lattice dynamical ...

... type) structure. The calculated lattice parameters, static bulk modulus, its first order pressure derivatives and the elastic constants are compared with ...

Phonon properties and thermal conductivity from first principles ...

INTRODUCTION. The objective of this tutorial is to describe a computational framework based on first principles calculations, lattice dynamics ...

First-principles Lattice Dynamics - Speaker Deck

Lecutre for TDEP summer school at Linkoping (https://liu.se/en/research/tdep2023), August 2023.

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

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