Effects of Fe substitution by Nb on physical properties of BaFe03: A DFT plus U study

被引：11
作者：
Cherair, Imene [1 ]
Iles, Nadia [2 ]
Rabahi, Lyacine [3 ,4 ]
Kellou, Abdelhafid [1 ]
机构：
[1] USTHB, Fac Phys, Theoret Phys Lab, BP 32 El Alia, Algiers, Algeria
[2] Oran 1 Univ, Lab Thin Films Phys & Mat Elect, Oran, Algeria
[3] USTHB, Mat Phys Lab, Fac Phys, BP 32 El Alia, Algiers, Algeria
[4] Res Ctr Ind Technol CRTI, BP 64, Algiers, Algeria
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 126卷
关键词：
BaFe1-x Nb(x)0(3) perovskites; Structural properties; Magnetic moments; Density Functional Theory; GGA plus U; Quasi-harmonic Debye model; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; 1ST-PRINCIPLES; TRANSITION; CERAMICS; PERMITTIVITY; PARAMETERS; MOSSBAUER; SOLIDS; BANBO3;
D O I：
10.1016/j.commatsci.2016.10.018
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural, electronic, magnetic and thermal properties of BaFe(1-x)Nb0(3) perovskites oxides are investigated using the Density Functional Theory (DFT). The Generalized Gradient Approximation (GGA) and on-site Hubbard potential corrections (GGA + U) are considered. According to the formation energies and phonon spectra, the stoichiometric BaFeO3 and BaNb0(3) oxides have a stable cubic phase. The GGA + U calculations show a half metallic behavior of BaFeO3 with a large exchange splitting, in agreement with previous experimental and theoretical works. The Fe substitution by Nb for x = 0.5 leads to a surprising insulating ground state. The values of the band gap is 0.40 eV and 1.84 eV using GGA and GGA + U, respectively. For x = 0.875 and x = 1, the corresponding alloys are metallic and non-magnetic, while for x = 0.5 and x = 0.625 the antiferromagnetic ground state is found using GGA + U. For the remaining Nb compositions a half metallic character is noticed with a ferromagnetic state. The quasi-harmonic Debye model is successfully applied to study the temperature evolution of lattice parameters and bulk moduli for different Nb compositions. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：491 / 502
页数：12
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