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

doi:10.1088/1674-1056/25/6/067101

中国物理B ›› 2016, Vol. 25 ›› Issue (6): 67101-067101.doi: 10.1088/1674-1056/25/6/067101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Band-gap engineering of La_1-xNd_xAlO₃ (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

Sandeep, D P Rai, A Shankar, M P Ghimire, Anup Pradhan Sakhya, T P Sinha, R Khenata, S Bin Omran, R K Thapa

1 Department of Physics, Mizoram University, Aizawl-796004, India;
2 Department of Physics, Pachhunga University College, Aizawl-796001, India;
3 Department of Physics, University of North Bengal, Darjeeling-734013, India;
4 IFW Dresden e. V., P. O. Box 270116, D-01171 Dresden, Germany;
5 Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009, India;
6 Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Department de Technologie, Université de Mascara, 29000 Mascara, Algerie, Algeria;
7 Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia

收稿日期:2015-05-24 修回日期:2016-02-09 出版日期:2016-06-05 发布日期:2016-06-05
通讯作者: Sandeep E-mail:sndp.chettri@gmail.com
基金资助:
Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.

Band-gap engineering of La_1-xNd_xAlO₃ (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

Sandeep¹, D P Rai², A Shankar³, M P Ghimire⁴, Anup Pradhan Sakhya⁵, T P Sinha⁵, R Khenata⁶, S Bin Omran⁷, R K Thapa¹

1 Department of Physics, Mizoram University, Aizawl-796004, India;
2 Department of Physics, Pachhunga University College, Aizawl-796001, India;
3 Department of Physics, University of North Bengal, Darjeeling-734013, India;
4 IFW Dresden e. V., P. O. Box 270116, D-01171 Dresden, Germany;
5 Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009, India;
6 Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Department de Technologie, Université de Mascara, 29000 Mascara, Algerie, Algeria;
7 Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia

Received:2015-05-24 Revised:2016-02-09 Online:2016-06-05 Published:2016-06-05
Contact: Sandeep E-mail:sndp.chettri@gmail.com
Supported by:
Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.

摘要/Abstract

摘要：

The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La_1-xNd_xAlO₃ (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 La_1-xNd_xAlO₃ 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 La_1-xNd_xAlO₃ 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.

关键词: density functional theory, rare earth aluminates, perovskites, electronic structures

Abstract:

Key words: density functional theory, rare earth aluminates, perovskites, electronic structures

中图分类号: (Methods of electronic structure calculations)

71.15.-m

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Eh (Rare earth metals and alloys) 74.62.Dh (Effects of crystal defects, doping and substitution)

Sandeep, D P Rai, A Shankar, M P Ghimire, Anup Pradhan Sakhya, T P Sinha, R Khenata, S Bin Omran, R K Thapa. Band-gap engineering of La_1-xNd_xAlO₃ (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study[J]. 中国物理B, 2016, 25(6): 67101-067101.

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Band-gap engineering of La_1-xNd_xAlO₃ (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

Band-gap engineering of La_1-xNd_xAlO₃ (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

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