First-Principles investigations into electronic, magnetic, elastic, and optical phenomena in SmCrO3: Towards spintronic and magnetic storage applications

被引：0

作者：

AL-Jallad R.S. ^{[1
]}

Samih A. ^{[2
]}

Abu-Jafar M.S. ^{[1
]}

Farout M. ^{[1
]}

El Fdil R. ^{[2
]}

Fadil Z. ^{[2
]}

Salmani E. ^{[2
]}

Raorane C.J. ^{[3
]}

Mousa A.A. ^{[4
,5
]}

Erum N. ^{[6
]}

机构：

[1] Department of Physics, An-Najah National University, Nablus

[2] Faculty of Sciences, Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), Mohammed V University in Rabat

[3] School of Chemical Engineering, Yeungnam University, Gyeongsan

[4] Middle East University, Amman

[5] Applied Science Research Center, Applied Science Private University, Amman

[6] Institute of Physics, Bahauddin Zakariya University, Multan

来源：

Journal of Molecular Structure | 2024年 / 1316卷

基金：

新加坡国家研究基金会;

关键词：

DFT; Elastic; Electronic; Half-Metallic; Magnetic; mBJ-GGA-PBE;

D O I：

10.1016/j.molstruc.2024.139040

中图分类号：

学科分类号：

摘要：

Using a thorough DFT analysis, this work investigates the electronic, magnetic, elastic, and optical phenomena in the cubic and orthorhombic phases of SmCrO3. The study explores the distinct qualities of both phases, such as their electronic features, magnetic behaviors, and elastic responses, using the GGA-PBE and mBJ-GGA-PBE methodologies. The study highlights the potential of SmCrO3 cubic and orthorhombic structures in spintronics and magnetic device applications by confirming their half-metallic nature. A deeper understanding of the electronic structure and magnetic stability of the materials results from the intricate interplay of spin effects and thorough investigation of magnetic interactions. © 2024 Elsevier B.V.

引用

共 50 条

[41] First-principles calculations of structural, electronic and magnetic properties of SeNiO3
Cao, Y. L.
Cai, M. Q.
Yang, G. W.
APPLIED PHYSICS LETTERS, 2008, 92 (13)
[42] First-principles investigations on the magnetic structure of α-NaMnO2
Wu, Fang
Yu, Guanxia
Xu, Ding
Kan, Erjun
JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (45)
[43] First-principles investigations of the structural, electronic, and magnetic properties of Pt13-nNin clusters
Zhao, Fangfang
Liu, Chuan
Wang, Peng
Huang, Shiping
Tian, Huiping
Huang, S. (huangsp@mail.buct.edu.cn), 1600, Elsevier Ltd (577): : 669 - 676
[44] First-principles study of electronic structure, magnetic and optical properties of laminated molybdenum oxides
Li Lin
Sun Yu-Xuan
Sun Wei-Feng
ACTA PHYSICA SINICA, 2019, 68 (05)
[45] Electronic, magnetic, and optical properties of Mn-doped GaSb: A first-principles study
Wang, Chuang
Wan, Wenhui
Ge, Yanfeng
Zhao, Yong-Hong
Zhang, Kaicheng
Liu, Yong
PHYSICA B-CONDENSED MATTER, 2019, 572 : 225 - 229
[46] First-principles studies of the elastic and magnetic properties of monolayer CrN
Ma, Tai
Wang, Jia
Li, Xu
Pu, Min
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2021, 35 (30):
[47] Electronic, magnetic and elastic properties of Mo2FeB2: First-principles calculations
Wang, Bin
Liu, Ying
Ye, Jin-Wen
Wang, Jie
COMPUTATIONAL MATERIALS SCIENCE, 2013, 70 : 133 - 139
[48] An extensive investigation of structural, electronic, optical, magnetic, and mechanical properties of YGaO3 for photovoltaic and optoelectronic applications: First-principles approach
Ayub, Sania
Siddique, Areeba
Khalil, Adnan
Shaheen, Rahila
Tahir, Muhammad Bilal
Hassine, Siwar ben hadj
Ullah, Zaka
Hannan, Abdul
INORGANIC CHEMISTRY COMMUNICATIONS, 2023, 153
[49] First-principles investigations of Zr-based quaternary Heusler alloys for spintronic and thermoelectric applications
Alqurashi, Hind
Haleoot, Raad
Hamad, Bothina
COMPUTATIONAL MATERIALS SCIENCE, 2022, 210
[50] A First-Principles Study of n-Type Defects and Cobalt Doping on Magnetic and Optical Properties of ZnS Nanowires: Implications for Spintronic and Photovoltaic Applications
Khan, Muhammad Sheraz
Zou, Bingsuo
JOURNAL OF PHYSICAL CHEMISTRY C, 2025, 129 (13): : 6486 - 6501

← 1 2 3 4 5 →