Structural, electronic, magnetic and thermodynamic properties of Ni1-xTixO alloys an ab initio calculation and Monte Carlo study

被引：1

作者：

Klaa, K. ^{[1
,2
]}

Labidi, S. ^{[1
]}

Masrour, R. ^{[3
]}

Jabar, A. ^{[3
]}

Labidi, M. ^{[1
]}

Amara, A. ^{[2
]}

Drici, A. ^{[2
]}

Hlil, E. K. ^{[4
]}

Ellouze, M. ^{[5
]}

机构：

[1] Univ Badji Mokhtar, Fac Sci, Lab LNCTS, Dept Phys, Annaba, Algeria

[2] Univ Badji Mokhtar, Fac Sci, Lab LEREC, Dept Phys, Annaba, Algeria

[3] Cady Ayyed Univ, Natl Sch Appl Sci, Lab Mat Proc Environm & Qual, Safi, Morocco

[4] Univ Grenoble Alpes, CNRS, Inst Neel, Grenoble, France

[5] Sfax Univ, Fac Sci Sfax, LaMMA, Sfax, Tunisia

来源：

PHASE TRANSITIONS | 2018年 / 91卷 / 06期

关键词：

Alloys; ab initio calculations; magnetic and electronic properties; DFT; Monte Carlo simulations; ROOM-TEMPERATURE COERCIVITY; HIGH-PRESSURE; NIO; OXIDES;

D O I：

10.1080/01411594.2017.1422502

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Structural, electronic, magnetic and thermodynamic main features for Ni1-xTixO ternary alloys in rock-salt structure with Ti content in the range were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential was calculated by the generalized gradient approximation. The analysis of the electronic density of states curves allowed the computation of the magnetic moments which are considered to lie along (010) axes. The thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing as well as the phase diagram. In addition, the Monte Carlo simulations have been exploited to calculate the transition temperature and magnetic coercive field in the alloy.

引用

页码：600 / 609

页数：10

共 42 条

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