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

[31] Suppression of Co-Cr antisite defect and robust half metallicity in CoMCrAl (M = Mn, Fe) Heusler alloys [J].

Wang, Gao ;

Li, Chunrong ;

Feng, Jindi ;

Zhang, Zhenhua ;

Yuan, Xiaojuan ;

Liu, Yong ;

Song, Shupeng ;

Liu, Jing ;

Wang, Dengjing ;

Lu, Zhihong ;

Xiong, Rui .

JOURNAL OF ALLOYS AND COMPOUNDS, 2022, 891

[32] Electronic structures and magnetism of Rh3Z (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb) with DO3 structures [J].

Wang, X. T. ;

Dai, X. F. ;

Wang, L. Y. ;

Liu, X. F. ;

Wang, W. H. ;

Wu, G. H. ;

Tang, C. C. ;

Liu, G. D. .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2015, 378 :16-23

[33] Magneto-electronic properties and tetragonal deformation of rare-earth-element-based quaternary Heusler half-metals: A first-principles prediction [J].

Wang, Xiaotian ;

Cheng, Zhenxiang ;

Jin, Yaoxiang ;

Wu, Yang ;

Dai, Xuefang ;

Liu, Guodong .

JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 734 :329-341

[34] Electronic, magnetic, half-metallic and mechanical properties of a new quaternary Heusler compound ZrRhTiT1: Insights from first-principles studies [J].

Wang, Xiaotian ;

Zhao, Weiqi ;

Cheng, Zhenxiang ;

Dai, Xuefang ;

Khenata, R. .

SOLID STATE COMMUNICATIONS, 2018, 269 :125-130

[35] Rare earth-based quaternary Heusler compounds MCoVZ (M = Lu, Y; Z = Si, Ge) with tunable band characteristics for potential spintronic applications [J].

Wang, Xiaotian ;

Cheng, Zhenxiang ;

Liu, Guodong ;

Dai, Xuefang ;

Khenata, Rabah ;

Wang, Liying ;

Bouhemadou, Abdelmadjid .

IUCRJ, 2017, 4 :758-768

[36] First-principles study of new quaternary Heusler compounds without 3d transition metal elements: ZrRhHfZ (Z = Al, Ga, In) [J].

Wang, Xiaotian ;

Cheng, Zhenxiang ;

Guo, Ruikang ;

Wang, Jianli ;

Rozale, Habib ;

Wang, Liying ;

Yu, Zheyin ;

Liu, Guodong .

MATERIALS CHEMISTRY AND PHYSICS, 2017, 193 :99-108

[37] Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga) [J].

Wang, Xiaotian ;

Cheng, Zhenxiang ;

Wang, Jianli ;

Wang, Liying ;

Yu, Zheyin ;

Fang, Chunsheng ;

Yang, Juntao ;

Liu, Guodong .

RSC ADVANCES, 2016, 6 (62) :S7041-S7047

[38] Electronic, magnetic and optical properties of various surfaces of TiHfIrZ (Z = Al and Ga) quaternary Heusler alloy [J].

Yang, Yan ;

Zhou, Yang ;

Song, Jun-Tao ;

Feng, Zhong Ying .

THIN SOLID FILMS, 2021, 737

[39] Insight into electronic, mechanical and transport properties of quaternary CoVTiAl: Spin-polarized DFT plus U approach [J].

Yousuf, Saleem ;

Gupta, D. C. .

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2017, 221 :73-79

[40] Circumventing the no-go theorem: A single Weyl point without surface Fermi arcs [J].

Yu, Zhi-Ming ;

Wu, Weikang ;

Zhao, Y. X. ;

Yang, Shengyuan A. .

PHYSICAL REVIEW B, 2019, 100 (04)

← 1 2 3 4 5 →