First-Principles Calculations to Investigate the Structural, Electronic, and Half-Metallic Properties of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSix (x = 0, 0.25, 0.5, 0.75, and 1) Quaternary Heusler Alloys

被引：0

作者：

Saadi Berri

机构：

[1] University Ferhat Abbas,Laboratory for Developing New Materials and their Characterizations

[2] University of M’sila,Department of Physics, Faculty of Science

来源：

Journal of Superconductivity and Novel Magnetism | 2019年 / 32卷

关键词：

FP-LAPW; Electronic structure; Magnetic properties; Quaternary Heusler alloys; Spintronic;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The structural, electronic, and magnetic properties of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSix (x = 0, 0.25, 0.5, 0.75, and 1) quaternary Heusler alloys have been investigated using first-principles density functional theory within generalized gradient approximation (GGA) and local spin-density approximation with Hubbard-U corrections (LSDA+U). The calculations have been performed using the full-potential linearized augmented Plane wave plus local orbitals method. The crystal structures of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSix were found to be cubic in (F-43m) symmetry for x = 0, 1 and cubic in (P-43m) symmetry for x = 0.25, 0.75, while tetragonal in (P-4m2) symmetry for x = 0.5. The results show that all Ti2RhSn1-xSix, Ti2RhGe0.75Si0.25, and Ti2RhGe alloys are half-metallic ferrimagnetic. These new materials are good candidates for potential applications in spintronic.

引用

页码：2219 / 2228

页数：9

共 50 条

[31] First-principles calculations of Mg1−xCuxSiP2alloys with x = 0.0, 0.25, 0.5, 0.75 and 1.0
Ciftci, Y.O. (yasemin@gazi.edu.tr), 1600, Elsevier Ltd (705):
[32] First-principles study of half-metallic properties in X2VSi (X = Ti, Co) and their quaternary TiCoVSi and CoTiVSi compounds
Cheref, O.
Dahmane, F.
Benalia, S.
Rached, D.
Mokhtari, M.
Djoudi, L.
Merabet, M.
Bettahar, N.
COMPUTATIONAL CONDENSED MATTER, 2019, 19
[33] Half-metallic ferromagnetism and thermoelectric properties of vanadium doped Hf1-xVxO2 (x=0, 0.25, 0.50, 0.75) alloys by first principles perspective
Sharma, Ramesh
Dar, Sajad Ahmad
Srivastava, Vipul
PHYSICS LETTERS A, 2021, 411
[34] Synthesis, structure, magnetic and half-metallic properties of Co2-xRuxMnSi (x=0, 0.25, 0.5, 0.75, 1) compounds
Zhang, H. P.
Liu, W. B.
Dai, X. F.
Zhang, X. M.
Liu, H. Y.
Yu, X.
Liu, G. D.
IUCRJ, 2020, 7 : 113 - 120
[35] First principles study on structural, electronic and optical properties of Ga1-xBxP ternary alloys (x=0, 0.25, 0.5, 0.75 and 1)
Hoat, D. M.
Rivas Silva, J. F.
Mendez Blas, A.
PHYSICS LETTERS A, 2018, 382 (29) : 1942 - 1949
[36] Structure, electronic and optical properties of Cs2Ti(Br1-xYx)6 (Y = Cl, I; x=0, 0.25, 0.5, 0.75, 1) perovskites: The first principles investigations
Li, Wenzhu
Zhu, Sinan
Zhao, Yuanyuan
Qiu, Yongqing
JOURNAL OF SOLID STATE CHEMISTRY, 2020, 284
[37] Structural, energetic and elastic properties of Cu2ZnSn(SxSe1-x)4 (x=1, 0.75, 0.5, 0.25, 0) alloys from first-principles computations
Gunaicha, P. P.
Gangam, S.
Roehl, J. L.
Khare, S. V.
SOLAR ENERGY, 2014, 102 : 276 - 281
[38] Electronic and optical properties of Ti1-xCdxO2:: A first-principles prediction
Zhang, X. D.
Guo, M. L.
Liu, C. L.
Li, W. X.
Hong, X. F.
APPLIED PHYSICS LETTERS, 2008, 93 (01)
[39] Structural, physical and mechanical properties of Ti3(Al1-xSix)C2 solid solution with x=0-1
Gao, Huili
Benitez, Rogelio
Son, Woongrak
Arroyave, Raymundo
Radovic, Miladin
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2016, 676 : 197 - 208
[40] Coexistence of half-metallicity and martensitic transition in Co2VGa1-xSbx (x=0, 0.25 and 0.5) Heusler alloys: First-principles calculations combined with structural experiments
Huang, Yinsheng
Jing, Chao
Li, Jianfu
Zhang, Yuanlei
Li, Zhe
Ye, Miaofu
Sun, Xiaodong
COMPUTATIONAL MATERIALS SCIENCE, 2019, 165 : 34 - 39

← 1 2 3 4 5 →