First-Principles Calculations of Minerals and Related Materials

被引：0
|
作者：
Ibanez-Insa, Jordi [1 ]
机构：
[1] Geosci Barcelona GEO3BCN CSIC, Lluis Sole & Sabaris S-N, Barcelona 08028, Catalonia, Spain
来源：
MINERALS | 2022年 / 12卷 / 09期
关键词：
ADSORPTION;
D O I：
10.3390/min12091171
中图分类号：
P3 [地球物理学]; P59 [地球化学];
学科分类号：
0708 ; 070902 ;
摘要：
引用
下载
收藏
页数：3
相关论文
共 50 条
  • [21] First-principles calculations of tellurium-related doping in diamond
    Yang, Yu-Tao
    Wang, Wen-Dan
    Tang, Min-Xuan
    Liu, Wei-Hong
    Liu, Qi-Jun
    Diamond and Related Materials, 2025, 151
  • [22] First-Principles Investigations of Defects in Minerals
    Verma, Ashok K.
    SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 2011, 1349 : 69 - 69
  • [23] Identification of cathode materials for lithium batteries guided by first-principles calculations
    Ceder, G
    Chiang, YM
    Sadoway, DR
    Aydinol, MK
    Jang, YI
    Huang, B
    NATURE, 1998, 392 (6677) : 694 - 696
  • [24] Screening of perovskite materials for solar cell applications by first-principles calculations
    Pu, Wenhua
    Xiao, Wei
    Wang, Jianwei
    Li, Xiaowu
    Wang, Ligen
    MATERIALS & DESIGN, 2021, 198
  • [25] Exploration and prediction of topological electronic materials based on first-principles calculations
    Hongming Weng
    Xi Dai
    Zhong Fang
    MRS Bulletin, 2014, 39 : 849 - 858
  • [26] FIRST-PRINCIPLES CALCULATIONS ON MATERIALS USING MASSIVELY-PARALLEL COMPUTING
    GILLAN, MJ
    FUTURE GENERATION COMPUTER SYSTEMS, 1994, 10 (2-3) : 213 - 222
  • [27] Identification of cathode materials for lithium batteries guided by first-principles calculations
    G. Ceder
    Y.-M. Chiang
    D. R. Sadoway
    M. K. Aydinol
    Y.-I. Jang
    B. Huang
    Nature, 1998, 392 : 694 - 696
  • [28] First-principles calculations of the dielectric properties of perovskite-type materials
    Cockayne, E
    JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2003, 23 (14) : 2375 - 2379
  • [29] Exploration and prediction of topological electronic materials based on first-principles calculations
    Weng, Hongming
    Dai, Xi
    Fang, Zhong
    MRS BULLETIN, 2014, 39 (10) : 849 - 858
  • [30] Structural predictions based on the compositions of cathodic materials by first-principles calculations
    Yang Li
    Fang Lian
    Ning Chen
    Zhen-jia Hao
    Kuo-chih Chou
    International Journal of Minerals, Metallurgy, and Materials, 2015, 22 : 524 - 529
12345