Ab-initio study of optoelectronic and magnetic properties of the orthorhombic NdMnO3 perovskite

被引：56

作者：

Bouadjemi, B. ^{[1
]}

Bentata, S. ^{[1
]}

Abbad, A. ^{[2
]}

Benstaali, W. ^{[1
]}

机构：

[1] Abdelhamid Ibn Badis Univ, Fac Sci & Technol, Lab Technol & Solids Properties, Mostaganem 27000, Algeria

[2] Abdelhamid Ibn Badis Univ, Fac Sci & Technol, LSS, Mostaganem 27000, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2015年 / 207卷

关键词：

Semiconductors; Orthorombic; Electronic structure; First-principles; OPTICAL-PROPERTIES; FERROMAGNETISM; FERROELECTRICITY; TRANSITION; NI;

D O I：

10.1016/j.ssc.2015.02.001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using the full potential linear augmented plane wave (FPLAPW) method based on density functional theory (OFT), we have studied the structural, electronic, optical and magnetic properties of the orthorhombic perovskite oxide NdMnO3, with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. We have analyzed the structural parameters, total and partial densities of states. The results show a half-metallic ferromagnetic ground state for NdMnO3 in GGA+U due to the strong hybridization effect between Mn 3d and Nd 4 f states The integer value of the total magnetic moment is one of the significance or the half metallic nature or this material. Furthermore, we have computed optical properties of NdMnO3; we found pronounced peaks occurring in different parts of the spectrum. The results obtained, make the orthorhombic NdMnO3 a promising candidate for application in spintronics and opto-electronics. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：9 / 15

页数：7

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