Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation

Molecular Physics

Volumn 113, Issue 13-14, 2015, Pages 1794-1801

  Luo, Kan ^a,b   Deng, Qihuang ^a   Zha, Xianhu ^a   Huang, Qing ^a   Francisco, Joseph S ^c   Yu, Xiaohui ^d   Qiao, Yingjie ^b   He, Jian ^e   Du, Shiyu ^a  

^a NINGBO INSTITUTE OF MATERIALS TECHNOLOGY AND ENGINEERING   (China)

^b HARBIN ENGINEERING UNIVERSITY   (China)

^c PURDUE UNIVERSITY   (United States)

^d INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^e DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

density functional theory; interfaces; mechanical properties; stability

Indexed keywords

ATOMS; BORON; CALCULATIONS; CONVERGENCE OF NUMERICAL METHODS; DENSITY (SPECIFIC GRAVITY); ELECTRONIC STRUCTURE; GLASS CERAMICS; HETEROJUNCTIONS; INTERFACE STATES; INTERFACES (MATERIALS); MECHANICAL PROPERTIES; MECHANISMS; SINGLE CRYSTALS;

BAND STRUCTURE CALCULATION; CHARGE DENSITY DIFFERENCE; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HETEROJUNCTION INTERFACES; INTERFACE INTERACTION; SINGLE-CRYSTAL AL; STABLE CONFIGURATION;

DENSITY FUNCTIONAL THEORY;

EID: 84937732302     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2015.1014441     Document Type: Article

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