Structural, electronic and optical properties of CdGeAs2 with hybrid density functional (HSE06)

被引:0
|
作者
Yu, Mengqiu [1 ]
Xiao, Xiao [1 ]
Xiong, Zhengbin [1 ]
Li, Jiaxi [1 ]
Liu, Xinyao [1 ]
Huang, Wei [1 ]
Chen, Baojun [1 ]
He, Zhiyu [1 ]
机构
[1] College of Materials Science and Engineering, Sichuan University, Chengdu,610064, China
来源
基金
中国国家自然科学基金;
关键词
Bonding property - Direct band gap semiconductors - Electronic and optical properties - Electronic localization function - Electronic.structure - Hybrid density functional - Hybrid functional - Property - Structural bands - Structural parameter;
D O I
暂无
中图分类号
学科分类号
摘要
22
引用
收藏
相关论文
共 50 条
  • [1] Structural, electronic and optical properties of CdGeAs2 with hybrid density functional (HSE06)
    Yu, Mengqiu
    Xiao, Xiao
    Xiong, Zhengbin
    Li, Jiaxi
    Liu, Xinyao
    Huang, Wei
    Chen, Baojun
    He, Zhiyu
    MATERIALS TODAY COMMUNICATIONS, 2022, 31
  • [2] The Electronic Structure and Optical Properties of CdGeAs2 Crystal: A DFT and HSE06 Study
    Xue, Suqin
    Ning, Jing
    Zhang, Bohang
    Wu, Qiao
    Zhang, Fuchun
    Zhang, Weibin
    COATINGS, 2022, 12 (11)
  • [3] Electronic structure, mechanical and optical properties of In2O3 with hybrid density functional (HSE06)
    Ramzan, M.
    Li, Y.
    Ahuja, R.
    SOLID STATE COMMUNICATIONS, 2013, 172 : 37 - 40
  • [4] Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)
    Ramzan, M.
    Li, Y.
    Chimata, R.
    Ahuja, R.
    COMPUTATIONAL MATERIALS SCIENCE, 2013, 71 : 19 - 24
  • [5] Density functional study of the structure, thermodynamics and electronic properties of CdGeAs2
    Zapol, P
    Pandey, R
    Seel, M
    Recio, JM
    Ohmer, MC
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (23) : 4517 - 4526
  • [6] A density functional (PBE, PBEsol, HSE06) study of the structural, electronic and optical properties of the ternary compounds AgAlX2 (X = S, Se, Te)
    G. M. Dongho Nguimdo
    Daniel P. Joubert
    The European Physical Journal B, 2015, 88
  • [7] A density functional (PBE, PBEsol, HSE06) study of the structural, electronic and optical properties of the ternary compounds AgAlX2 (X = S, Se, Te)
    Nguimdo, G. M. Dongho
    Joubert, Daniel P.
    EUROPEAN PHYSICAL JOURNAL B, 2015, 88 (05):
  • [8] Density functional theory based HSE06 calculations to probe the effects of defect on electronic properties of monolayer TMDCs
    Pawar, Ravinder
    Sangolkar, Akanksha Ashok
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1205
  • [9] Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X3P2 (X= Mg, Ca) from GGA and Hybrid Functional (HSE06)
    Bougherara, K.
    Al-Qaisi, Samah
    Laref, Amel
    Vu, Tuan V.
    Rai, D. P.
    JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2022, 35 (01) : 79 - 86
  • [10] Understanding electronic and optical properties of strontium titanate at both PBE and HSE06 levels
    Yang, Jianhui
    Fan, Qiang
    1ST INTERNATIONAL CONFERENCE ON NEW MATERIAL AND CHEMICAL INDUSTRY (NMCI2016), 2017, 167