A linear response approach to determine Hubbard U and its application to evaluate properties of Y2B2O7, B = transition metals 3d, 4d and 5d

被引：0
|
作者：
机构：
[1] Lan, Guoqiang
[2] Song, Jun
[3] 1,Yang, Zhi
来源：
Song, Jun (jun.song2@mcgill.ca) | 1600年 / Elsevier Ltd卷 / 749期
关键词：
Number:; CRDPJ; 478504; CRIAQ/CARIC MANU-711; RGPIN; 2017-05187; Acronym:; NSERC; Sponsor: Natural Sciences and Engineering Research Council of Canada;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [41] Computational insights into the relation between elements? physical properties and mechanical properties of 3d, 4d, and 5d transition metal carbides via machine learning
    Fukuichi, Masayuki
    SOLID STATE COMMUNICATIONS, 2022, 354
  • [42] First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides
    Liu, Z. T. Y.
    Zhou, X.
    Gall, D.
    Khare, S. V.
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 84 : 365 - 373
  • [43] First-Principles Prediction of Skyrmionic Phase Behavior in GdFe2 Films Capped by 4d and 5d Transition Metals
    Jekal, Soyoung
    Danilo, Andreas
    Dao Phuong
    Zheng, Xiao
    APPLIED SCIENCES-BASEL, 2019, 9 (04):
  • [44] Hubbard U calculations on optical properties of 3d transition metal oxide TiO2
    Samat, M. H.
    Ali, A. M. M.
    Taib, M. F. M.
    Hassan, O. H.
    Yahya, M. Z. A.
    RESULTS IN PHYSICS, 2016, 6 : 891 - 896
  • [45] Effects of 3d and 4d transition metal substitutional impurities on the electronic properties of CrO2
    Williams, M. E.
    Sims, H.
    Mazumdar, D.
    Butler, W. H.
    PHYSICAL REVIEW B, 2012, 86 (23):
  • [46] Electronic and magnetic properties of transition-metal-doped sodium superatom clusters: TM@Na8 (TM=3d, 4d and 5d transition metal)
    Guo, Ping
    Zheng, Jiming
    Guo, Xixi
    Cao, Like
    Wei, Qun
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 95 : 440 - 445
  • [47] Formation of Quasicrystals and Related Structures in Systems of Aluminum with Transition Metals. Part 2. Binary Systems Formed by Aluminum with 4d and 5d Metals
    Benjamin Grushko
    Tamara Ya. Velikanova
    Powder Metallurgy and Metal Ceramics, 2004, 43 : 311 - 322
  • [48] First-principles investigations of the 3d, 4d, and 5d effect on transition metals substitutions for Fe on the electronic and magnetic properties of Fe48.15TM1.85 Al50
    Perez, Carlos Ariel Samudio
    dos Santos, Antonio Vanderlei
    COMPUTATIONAL CONDENSED MATTER, 2020, 25
  • [49] SUB-KILOHERTZ OPTICAL LINEWIDTHS OF THE 7FO[--]5D TRANSITION IN Y2O3-EU3+
    MACFARLANE, RM
    SHELBY, RM
    OPTICS COMMUNICATIONS, 1981, 39 (03) : 169 - 171
  • [50] Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n=2-15): a density functional theory investigation
    Chaves, Anderson S.
    Piotrowski, Mauricio J.
    Da Silva, Juarez L. F.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (23) : 15484 - 15502
12345