Lattice dynamics properties of XAs (X=Al, Ga and In) with zinc-blende structure from first-principle calculations

Xingxiu Li; Xiaoma Tao; Ran Li; Hongmei Chen; Yifang Ouyang; Yong Du

doi:10.1016/j.jpcs.2012.03.010

Lattice dynamics properties of XAs (X=Al, Ga and In) with zinc-blende structure from first-principle calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2012.03.010 ◽

2012 ◽

Vol 73 (8) ◽

pp. 1034-1039 ◽

Cited By ~ 2

Author(s):

Xingxiu Li ◽

Xiaoma Tao ◽

Ran Li ◽

Hongmei Chen ◽

Yifang Ouyang ◽

...

Keyword(s):

Lattice Dynamics ◽

First Principle ◽

First Principle Calculations ◽

Zinc Blende ◽

Zinc Blende Structure

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Structural, magnetic properties and phase stability of CrAs in the zinc-blende structure: Investigated by first principle calculations and Monte Carlo simulation

Solid State Communications ◽

10.1016/j.ssc.2020.114101 ◽

2021 ◽

Vol 323 ◽

pp. 114101

Author(s):

A. Azouaoui ◽

M. El haoua ◽

N. Benzakour ◽

A. Hourmatallah ◽

K. Bouslykhane

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Magnetic Properties ◽

Phase Stability ◽

First Principle ◽

First Principle Calculations ◽

Zinc Blende ◽

Zinc Blende Structure

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The structural and optical properties of ternary mixed crystals In Ga1−As with zinc-blende structure by first-principle calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2019.05.042 ◽

2019 ◽

Vol 569 ◽

pp. 87-95

Author(s):

Y. Mao ◽

X.X. Liang ◽

G.J. Zhao ◽

T.L. Song

Keyword(s):

Optical Properties ◽

Mixed Crystals ◽

First Principle ◽

Structural And Optical Properties ◽

First Principle Calculations ◽

Zinc Blende ◽

Zinc Blende Structure

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Deformation dipole model and lattice dynamics of zinc-blende-structure compounds

Physical Review B ◽

10.1103/physrevb.12.4346 ◽

1975 ◽

Vol 12 (10) ◽

pp. 4346-4355 ◽

Cited By ~ 64

Author(s):

K. Kunc ◽

M. Balkanski ◽

M. A. Nusimovici

Keyword(s):

Lattice Dynamics ◽

Dipole Model ◽

Zinc Blende ◽

Zinc Blende Structure

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First-Principle Calculations of Structure, Lattice Dynamics and Phase Transitions

Ferroelectrics ◽

10.1080/00150190210994 ◽

2002 ◽

Vol 267 (1) ◽

pp. 175-182

Author(s):

K. Parlinski

Keyword(s):

Phase Transitions ◽

Lattice Dynamics ◽

First Principle ◽

First Principle Calculations

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Structural and electronic properties of zinc blende BxAl1−xNyP1−y quaternary alloys via ﬁrst-principle calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2011.10.056 ◽

2012 ◽

Vol 407 (3) ◽

pp. 426-432 ◽

Cited By ~ 11

Author(s):

A. Abdiche ◽

R. Baghdad ◽

R. Khenata ◽

R. Riane ◽

Y. Al-Douri ◽

...

Keyword(s):

Electronic Properties ◽

First Principle ◽

Quaternary Alloys ◽

First Principle Calculations ◽

Zinc Blende ◽

Structural And Electronic Properties

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Lattice dynamics of yttria: A combined investigation from spectrum measurements and first‐principle calculations

Journal of the American Ceramic Society ◽

10.1111/jace.17603 ◽

2020 ◽

Author(s):

Chun‐Hai Wang ◽

Wenhua Shu ◽

Yuchang Qing ◽

Fa Luo ◽

Dongmei Zhu ◽

...

Keyword(s):

Lattice Dynamics ◽

First Principle ◽

First Principle Calculations ◽

Spectrum Measurements

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First-principle calculations of dilute nitride GaP1−xNx alloy in zinc-blende structures

Physica B Condensed Matter ◽

10.1016/j.physb.2011.09.135 ◽

2012 ◽

Vol 407 (1) ◽

pp. 112-115 ◽

Cited By ~ 3

Author(s):

Yingce Yan ◽

Qi Wang ◽

Xia Zhang ◽

Wei Shu ◽

Junshuai Li ◽

...

Keyword(s):

Dilute Nitride ◽

First Principle ◽

First Principle Calculations ◽

Zinc Blende

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First principle electronic structure calculations of ternary alloys Hg1−xMnxTe in zinc-blende structure

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2012.04.048 ◽

2012 ◽

Vol 324 (19) ◽

pp. 3017-3023 ◽

Cited By ~ 2

Author(s):

U.P. Verma ◽

Sonu Sharma ◽

Nisha Devi ◽

P. Rajaram

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Ternary Alloys ◽

First Principle ◽

Zinc Blende ◽

Structure Calculations ◽

Zinc Blende Structure

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A new model for the lattice dynamics of Zn–Cd chalcogenides

Canadian Journal of Physics ◽

10.1139/p85-078 ◽

1985 ◽

Vol 63 (4) ◽

pp. 494-497 ◽

Cited By ~ 3

Author(s):

R. K. Ram ◽

S. S. Kushwaha ◽

S. P. Singh

Keyword(s):

Satisfactory Agreement ◽

Wave Vector ◽

Lattice Dynamics ◽

Normal Modes ◽

Ionic Model ◽

Frequency Wave ◽

New Model ◽

Zinc Blende ◽

Cd Chalcogenides ◽

Zinc Blende Structure

A noncentral second neighbour ionic model is proposed for calculating frequency wave vector dispersion relations for the normal modes of vibrations for zinc and cadmium tellurides crystallizing in the zinc blende structure. The model takes into account the change in energy owing to rotation of bonds. The calculated phonon frequencies show a reasonably satisfactory agreement with the available optic data.

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First-principle calculations of the structure and elastic properties of GaAs under pressure

Canadian Journal of Physics ◽

10.1139/p08-134 ◽

2009 ◽

Vol 87 (2) ◽

pp. 153-159 ◽

Cited By ~ 1

Author(s):

Hong-Ling Cui ◽

Fen Luo ◽

Xiang-Rong Chen ◽

Guang-Fu Ji

Keyword(s):

First Principles ◽

Density Functional ◽

First Principle ◽

Pressure Derivative ◽

Functional Theory ◽

Plane Wave Method ◽

First Principle Calculations ◽

Zinc Blende ◽

Debye Temperatures ◽

Theoretical Results

A first-principles plane-wave method with the ultrasoft pseudopotential scheme in the framework of density functional theory is performed to calculate the lattice parameters, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende GaAs (ZB–GaAs), rocksalt GaAs (RS–GaAs), CsCl–GaAs, NiAs–GaAs, and wurtzite GaAs (WZ–GaAs). We also calculate the phase transition pressures between different phases, Debye temperatures, and the anisotropies. Our results are consistent with other theoretical results.

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