Electronic Structures, and Magnetic and Half-Metallic Properties of Equiatomic Quaternary ScRhTiZ (Z = Si, Ge, Sn) Heusler Alloys

被引：0

作者：

Li, Yong ^{[1
]}

Ye, Xinyue ^{[1
]}

Zhang, Xiaofei ^{[1
]}

机构：

[1] Hangzhou Dianzi Univ, Coll Mat & Environm Engn, Key Lab Novel Mat Sensor Zhejiang Prov, Hangzhou 310018, Peoples R China

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2023年 / 52卷 / 09期

基金：

中国国家自然科学基金;

关键词：

Electronic structure; magnetic property; half-metallic property; equiatomic quaternary Heusler alloys; 1ST PRINCIPLES; 1ST-PRINCIPLES; GA; PSEUDOPOTENTIALS; PB; AL;

D O I：

10.1007/s11664-023-10530-7

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Electronic structures, and the magnetic and half-metallic (HM) properties of equiatomic quaternary ScRhTiZ (Z = Si, Ge, Sn) Heusler (EQH) alloys have been analyzed by first-principles calculations. The results show that equilibrium lattice constants of ScRhTiZ (Z = Si, Ge, Sn) are 6.29 & ANGS;, 6.36 & ANGS;, and 6.61 & ANGS;, respectively. For uniform strain, HM properties are observed with magnetic moments of 2 & mu;(B) in the range of lattice constants of 5.51-6.28 & ANGS;, 5.48-6.29 & ANGS;, and 5.44-6.26 & ANGS; for ScRhTiZ (Z = Si, Ge, Sn), respectively. For tetragonal distortion, the transitions of FM (metal ferromagnetic)-HM-FM-HM-FM states can be obtained for ScRhTiSi by changing the c/a. ScRhTiGe exhibits an FM state and ScRhTiSn undergoes the transitions of FM-FIM (ferrimagnetic)-FM states in its metal nature. Magnetic moments mainly come from Sc and Ti atoms. All three compounds obey the Slater-Pauling rule, M-t = Z(t )- 18 in HM nature. The phonon spectra indicate that ScRhTiGe and ScRhTiSn are dynamically stable at equilibrium lattice constants due to no imaginary frequencies. This work can facilitate the exploration of new HM materials in the future application of spintronic devices.

引用

页码：6062 / 6070

页数：9

共 42 条

[1] Robust half-metallicity in CoZrMnZ (Z = P, As and Sb) quaternary Heusler alloys [J].

Abbes, C. ;

Belbachir, S. ;

Abbassa, H. ;

Meskine, S. ;

Boukra, A. ;

Boukortt, A. .

PHILOSOPHICAL MAGAZINE, 2021, 101 (07) :892-904

[2] Investigation of the physical properties of CoRuVAl equiatomic quaternary Heusler alloy using first-principles calculations [J].

Aravindan, V. ;

Rajarajan, A. K. ;

Vijayanarayanan, V. ;

Mahendran, M. .

PHYSICA B-CONDENSED MATTER, 2022, 647

[3] Half-metallicity and magnetism of quaternary Heusler compounds CoRuTiZ (Z=Si, Ge, and Sn) [J].

Bahramian, S. ;

Ahmadian, F. .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2017, 424 :122-129

[4] Electronic structure and half-metallicity of the new Heusler alloys PtZrTiAl, PdZrTiAl and Pt0.5Pd0.5ZrTiAl [J].

Berri, Saadi .

CHINESE JOURNAL OF PHYSICS, 2017, 55 (01) :195-202

[5] First principles study of structural, electronic and magnetic properties of ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl [J].

Berri, Saadi ;

Ibrir, Miloud ;

Maouche, Djamel ;

Attallah, Mourad .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2014, 371 :106-111

[6] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[7] NEW CLASS OF MATERIALS - HALF-METALLIC FERROMAGNETS [J].

DEGROOT, RA ;

MUELLER, FM ;

VANENGEN, PG ;

BUSCHOW, KHJ .

PHYSICAL REVIEW LETTERS, 1983, 50 (25) :2024-2027

[8] Single pair of type-III Weyl points half-metals: BaNiIO6 as an example [J].

Ding, Guangqian ;

Wang, Jianhua ;

Yu, Zhi-Ming ;

Zhang, Zeying ;

Wang, Wenhong ;

Wang, Xiaotian .

PHYSICAL REVIEW MATERIALS, 2023, 7 (01)

[9] Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems [J].

Galanakis, I ;

Mavropoulos, P .

PHYSICAL REVIEW B, 2003, 67 (10) :8

[10] Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys [J].

Galanakis, I ;

Dederichs, PH ;

Papanikolaou, N .

PHYSICAL REVIEW B, 2002, 66 (17) :1-9

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