The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation

被引：23

作者：

Kibbou, M. ^{[1
]}

Benhouria, Y. ^{[1
]}

Boujnah, M. ^{[2
]}

Essaoudi, I ^{[1
,4
]}

Ainane, A. ^{[1
,3
,4
]}

Ahuja, R. ^{[4
]}

机构：

[1] Univ Moulay Ismail, LP2MS, Unite Associee, Fac Sci,Phys Dept,CNRST URAC 08, BP 11201, Meknes, Morocco

[2] Univ Nacl Autonoma Mexico, Inst Invest Mat, 04510, Ciudad De Mexico 04510, Mexico

[3] Max Planck Inst Phys Complexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany

[4] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2020年 / 495卷

关键词：

Double perovskite; Density Functional Theory; Semi-metallic; Monte Carlo simulation; Transition temperature; THERMODYNAMIC PROPERTIES; MAGNETORESISTANCE; NANOISLAND; BEHAVIORS; POLAR;

D O I：

10.1016/j.jmmm.2019.165833

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, a theoretical study of the electronic, magnetic and electrical properties of double perovskite Mn2FeReO6 with a high Curie temperature so far in magnetic oxides was conducted, using several methods such as Ab-initio and Statistical Physics like Monte-Carlo Simulations (MCS). However, the first principles calculations showed a half-metallic behavior from the density of states and band structures calculation, using PBE + U (apply on the elements Mn, Fe, and Re respectively). The critical temperature obtained by MCS has a great similarity with the experimental results.

引用

页数：6

共 35 条

[1] DENSITY-FUNCTIONAL THEORY AND NIO PHOTOEMISSION SPECTRA [J].