Electronic structure and magnetic properties of the (001), (111) and (110) surfaces of ScC with zinc blende structure

被引：13
作者：
Al-zyadi, Jabbar M. Khalaf [1 ]
Nattiq, Maged A. [1 ]
Al-Mukh, Jenan M. [1 ]
Yao, Kai-Lun [2 ,3 ,4 ]
机构：
[1] Univ Basrah, Coll Educ Pure Sci, Dept Phys, Basra, Iraq
[2] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
[3] Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China
[4] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2020年 / 314卷 / 314-315期
关键词：
ZB ScC; first-principle study; Surface; Density of states; HALF-METALLICITY; ELASTIC PROPERTIES; TRANSITION-METAL; 1ST-PRINCIPLES; SCANDIUM; FERROMAGNETISM;
D O I：
10.1016/j.ssc.2020.113941
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
In this paper, the first-principles full-potential linearized augmented plane-wave method (FPLAPW) is implemented to investigate the structural, magnetic, and electronic properties of (001), (111) and (110) surfaces of zinc blende (ZB) structure of ScC. At the equilibrium lattice constant (5.121 angstrom), the half-metallicity preserved in the bulk ScC, is destroyed at both Sc(C)-terminated (001), Sc(C)-terminated (111) surfaces, as well as the ScC-terminated (110) surfaces and subsurfaces. In this study, the atomic magnetic moments were calculated, and the findings indicated that the magnetic moments are increased at the C-terminated (001), and (111) surfaces and decreased at both Sc-terminated (001) and (111) surfaces and the ScC-terminated (110) surface. The magnetic moments also increased at the Sc-terminated (001) and (111) subsurfaces, while they decreased at the C -terminated (001) and (111) subsurfaces as well as the ScC-terminated (110) subsurface.
引用
收藏
页数：5
相关论文
共 43 条
[1]   Material design of half-metallic zinc-blende CrAs and the synthesis by molecular-beam epitaxy [J].
Akinaga, H ;
Manago, T ;
Shirai, M .
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 2000, 39 (11B) :L1118-L1120
[2]   Electronic and magnetic properties of the (001) surface of the CoNbMnSi Heusler alloy: First-principles calculations [J].
Al-zyadi, Jabbar M. Khalaf ;
Kadhim, Ammar A. ;
Yao, Kai-Lun .
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2018, 226 :17-21
[3]   Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP [J].
Al-zyadi, Jabbar M. Khalaf ;
Jolan, Mudhahir H. ;
Yao, Kai-Lun .
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2016, 403 :8-13
[4]   First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC [J].
Al-Zyadi, Jabbar M. Khalaf ;
Gao, G. Y. ;
Yao, Kai-Lun .
COMPUTATIONAL MATERIALS SCIENCE, 2014, 86 :140-143
[5]   First-principles study on the (111) surface of half-metallic rocksalt VPo [J].
Al-zyadi, Jabbar M. Khalaf ;
Gao, G. Y. ;
Yao, Kai-Lun .
SOLID STATE COMMUNICATIONS, 2012, 152 (14) :1244-1248
[6]   Cubic MnSb: Epitaxial growth of a predicted room temperature half-metal [J].
Aldous, James D. ;
Burrows, Christopher W. ;
Sanchez, Ana M. ;
Beanland, Richard ;
Maskery, Ian ;
Bradley, Matthew K. ;
Dias, Manuel dos Santos ;
Staunton, Julie B. ;
Bell, Gavin R. .
PHYSICAL REVIEW B, 2012, 85 (06)
[7]  
[Anonymous], 1996, INTRO CHEM TRANSITIO, DOI DOI 10.1007/978-94-009-1565-7_1
[8]   FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE-WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS [J].
BLAHA, P ;
SCHWARZ, K ;
SORANTIN, P ;
TRICKEY, SB .
COMPUTER PHYSICS COMMUNICATIONS, 1990, 59 (02) :399-415
[9]   Fiber optic refractive index and magnetic field sensors based on microhole-induced inline Mach-Zehnder interferometers [J].
Chen, Feifei ;
Jiang, Yi ;
Zhang, Liuchao ;
Jiang, Lan ;
Wang, Sumei .
MEASUREMENT SCIENCE AND TECHNOLOGY, 2018, 29 (04)
[10]   Study of electronic structure and elastic properties of transition metal and actinide carbides [J].
Das, T ;
Deb, S ;
Mookerjee, A .
PHYSICA B-CONDENSED MATTER, 2005, 367 (1-4) :6-18
12345