Ab-initio study of structural and electronic properties of AlAs

被引：3
|
作者：
Munjal, N. [1 ]
Sharma, G. [1 ]
Vyas, V. [1 ]
Joshi, K. B. [2 ]
Sharma, B. K. [3 ]
机构：
[1] Banasthali Univ, Dept Phys, Banasthali 304022, India
[2] ML Sukhadia Univ, Dept Phys, Udaipur 313002, India
[3] Univ Rajasthan, Dept Phys, Jaipur 302004, Rajasthan, India
来源：
PHILOSOPHICAL MAGAZINE | 2012年 / 92卷 / 24期
关键词：
III-V semiconductor; AlAs; electronic structure; phase transition; LCAO method; III-V ZINCBLENDE; 1ST-PRINCIPLES CALCULATION; COMPTON-SCATTERING; SEMICONDUCTORS; PRESSURE; DIAMOND; SILICON; ALP;
D O I：
10.1080/14786435.2012.685189
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural properties, i.e. equilibrium lattice constant, transition pressure, bulk modulus and its pressure derivatives, together with electronic properties, i.e. energy bands, Compton profile and autocorrelation function, of AlAs are presented in this work. The linear combination of atomic orbitals (LCAO) method of the CRYSTAL code was applied considering the Perdew-Burke-Ernzerhof correlation energy functional and Becke's ansatz for the exchange. The total energy of AlAs as a function of primitive cell volume has also been calculated for the zincblende (B3), nickel arsenide (B8), sodium chloride (B1) and cesium chloride (B2) phases. Structural parameters of the B3, B8, B1 and B2 phases are determined. The calculated structural parameters are found to be in good agreement with the results of previous investigations. The spherically averaged theoretical values of Compton profile are in good agreement with an earlier measurement. The LCAO calculation shows an indirect band gap of 1.85 eV, in reasonable agreement with earlier data. On the basis of the equal-valence-electron-density Compton profile, it is found that AlAs is more ionic compared to AlSb.
引用
收藏
页码：3101 / 3112
页数：12
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