Cubic and tetragonal phases competition of magnetic Ru2VZ(Si;Ge) Heusler compounds: ab initio investigation

被引：1

作者：

Bendaoud, H. ^{[1
]}

Bouhafs, B. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2023年 / 366卷

关键词：

Density functional theory; Ferromagnetism; Phase stability; Elastic tensor; Mechanic; Dynamic; TUNNEL MAGNETORESISTANCE; CRYSTAL-STRUCTURE; ALLOYS; BEHAVIOR; DESIGN; GE;

D O I：

10.1016/j.ssc.2023.115161

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations, were carried out to study the structural stability of the cubic [(Fm3m), (F43m)] and tetragonal [(I4 /mmm), (I4m2)] phases, of Ru2VZ(Si; Ge) full Heusler compounds; where Energy of formation, elastic, Mechanical, phonon and thermodynamic properties and electronic density of states were determined. Through our results, all ferromagnetic phases exhibit a total magnetic moment of 1 mu B for both Ru2VSi and Ru2VGe compounds, except the tetragonal (I4m2) phase that manifest a zero (0 mu B) total magnetic moment. Further, the antiferromagnetic state of the cubic phase Fm3m Ru2VZ(Si; Ge) was found energetically more favorable than the ferromagnetic one.The analysis of the calculated elastic and dynamic properties, revealed that only the regular cubic phase (Fm3m) of the Ru2VSi and the regular tetragonal phase (I4 /mmm) of the Ru2VGe are the most stable among the considered phases. The calculated electronic density of states for the ferromagnetic stable phases, confirm the existence of a halfmetal character with high spin polarization (Pn) of: similar to 91% and similar to 100% for the Ru2VSi and Ru2VGe respectively.

引用

页数：7

共 56 条

[1] Tuning the magnetism of the Heusler alloys Mn3-xCoxGa from soft and half-metallic to hard-magnetic for spin-transfer torque applications [J].

Alijani, Vajiheh ;

Winterlik, Juergen ;

Fecher, Gerhard H. ;

Felser, Claudia .

APPLIED PHYSICS LETTERS, 2011, 99 (22)

[2] The continuing drama of the half-metal/semiconductor interface [J].

Attema, JJ ;

de Wijs, GA ;

de Groot, RA .

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2006, 39 (05) :793-796

[3] Mn3Ga, a compensated ferrimagnet with high Curie temperature and low magnetic moment for spin torque transfer applications [J].

Balke, Benjamin ;

Fecher, Gerhard H. ;

Winterlik, Juergen ;

Felser, Claudia .

APPLIED PHYSICS LETTERS, 2007, 90 (15)

[4] High-throughput screening for antiferromagnetic Heusler compounds using density functional theory [J].

Balluff, Jan ;

Diekmann, Kevin ;

Reiss, Guenter ;

Meinert, Markus .

PHYSICAL REVIEW MATERIALS, 2017, 1 (03)

[5]

Bhat I.H., 2015, AIP C P

[6]

Bhat I.H., 2015, AIP C P

[7]

Blaha P., 2001, WIEN2K AUGMENTED PLA, V60, P155

[8]

Born M., 1956, Dynamical Theory of Crystal Lattices, DOI 10.1119/1.1934059

[9] The crystal structure of the Heusler alloys. [J].

Bradley, AJ ;

Rodgers, JW .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-CONTAINING PAPERS OF A MATHEMATICAL AND PHYSICAL CHARACTER, 1934, 144 (A852) :0340-0359

[10] HYPERFINE STUDIES OF SITE OCCUPATION IN TERNARY-SYSTEMS [J].

BURCH, TJ ;

LITRENTA, T ;

BUDNICK, JI .

PHYSICAL REVIEW LETTERS, 1974, 33 (07) :421-424

← 1 2 3 4 5 6 →