Band-gap engineering of La1-xNdxAlO3 (x=0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

被引：3

作者：

Sandeep ^{[1
]}

Rai, D. P. ^{[2
]}

Shankar, A. ^{[3
]}

Ghimire, M. P. ^{[4
]}

Sakhya, Anup Pradhan ^{[5
]}

Sinha, T. P. ^{[5
]}

Khenata, R. ^{[6
]}

Omran, S. Bin ^{[7
]}

Thapa, R. K. ^{[1
]}

机构：

[1] Mizoram Univ, Dept Phys, Aizawl 796004, India

[2] Pachhunga Univ Coll, Dept Phys, Aizawl 796001, India

[3] Univ N Bengal, Dept Phys, Darjeeling 734013, India

[4] IFW Dresden eV, POB 270116, D-01171 Dresden, Germany

[5] Bose Inst, Dept Phys, 93-1 Acharya Prafulla Chandra Rd, Kolkata 700009, India

[6] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math LPQ3M, Algiers 29000, Algeria

[7] King Saud Univ, Dept Phys & Astron, Coll Sci, POB 2455, Riyadh 11451, Saudi Arabia

来源：

CHINESE PHYSICS B | 2016年 / 25卷 / 06期

关键词：

density functional theory; rare earth aluminates; perovskites; electronic structures; MICROWAVE DIELECTRIC-PROPERTIES; LASER;

D O I：

10.1088/1674-1056/25/6/067101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La1-xNdxAlO3 (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO3 are studied using the supercell calculations. The computed electronic structure with the modified Becke-Johnson (mBJ) potential based approximation indicates that the La1-xNdxAlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (E-F). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nd-doped LaAlO3. The calculated magnetic moments in the La1-xNdxAlO3 alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at E-F. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO3 is a suitable technique for harnessing useful spintronic and magnetic devices.

引用

页数：7