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

2012 ◽  
Vol 407 (1) ◽  
pp. 112-115 ◽  
Author(s):  
Yingce Yan ◽  
Qi Wang ◽  
Xia Zhang ◽  
Wei Shu ◽  
Junshuai Li ◽  
...  
Keyword(s):  
Dilute Nitride ◽  
First Principle ◽  
First Principle Calculations ◽  
Zinc Blende

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

2009 ◽  
Vol 87 (2) ◽  
pp. 153-159 ◽  
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.

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

2012 ◽  
Vol 73 (8) ◽  
pp. 1034-1039 ◽  
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

scholarly journals First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe

2005 ◽  
Vol 54 (11) ◽  
pp. 5293
Author(s):  
Duan He ◽  
Chen Xiao-Shuang ◽  
Sun Li-Zhong ◽  
Zhou Xiao-Hao ◽  
Lu Wei
Keyword(s):  
Effective Mass ◽  
Structural Properties ◽  
First Principle ◽  
First Principle Calculations ◽  
Zinc Blende

FIRST PRINCIPLE CALCULATIONS OF A FAMILY OF NOBLE METAL NITRIDES AND CARBIDES

2008 ◽  
Vol 22 (30) ◽  
pp. 2937-2944 ◽  
Author(s):  
LINYAN LI
Keyword(s):  
Noble Metal ◽  
Local Density ◽  
Metal Nitrides ◽  
First Principle ◽  
Generalized Gradient ◽  
First Principle Calculations ◽  
Generalized Gradient Approximation ◽  
Zinc Blende ◽  
Structural And Electronic Properties ◽  
High Bulk

The structural and electronic properties of selected noble metal nitrides and carbides are studied using the local density approximation and the generalized gradient approximation. The zinc-blende and rock-salt structures are employed. The nitride and carbide of palladium have high bulk modulus. From the DOS, the MX ( M = Pd , Ag , Au ; X = N , C ) compound display metallic nature.

First-principle calculations of the dielectric function of zinc-blende and wurtzite InN

2001 ◽  
Vol 13 (40) ◽  
pp. 8945-8950 ◽  
Author(s):  
C Persson ◽  
A Ferreira da Silva, ◽  
R Ahuja, ◽  
B Johansson
Keyword(s):  
Dielectric Function ◽  
First Principle ◽  
First Principle Calculations ◽  
Zinc Blende
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