Electronic structure and optical transition in heavy metal doped ZnO by first-principle calculations

Computational Materials Science

Volumn 54, Issue 1, 2012, Pages 75-80

  Zhang, X D ^a,c   Guo, M L ^d   Shen, Y Y ^a   Liu, C L ^a,b   Xue, Y H ^a   Zhu, F ^a   Zhang, L H ^a  

^a TIANJIN UNIVERSITY   (China)

^b Institute of Advanced Materials Physics   (China)

^c INSTITUTE OF RADIATION MEDICINE   (China)

^d TIANJIN INSTITUTE OF URBAN CONSTRUCTION   (China)

Author keywords

Density functional theory; Electronic structure; Optical transition; Total energy pseudopotential method; ZnO

Indexed keywords

AB INITIO PSEUDOPOTENTIAL METHOD; BAND EDGE TRANSITION; BAND STRUCTURE CALCULATION; CONCENTRATION-DEPENDENT; DIELECTRIC FUNCTIONS; DISCRETE ENERGIES; ENERGY LEVEL; EXPERIMENTAL DATA; FIRST PRINCIPLE CALCULATIONS; IMAGINARY PARTS; INTRINSIC ELECTRONICS; LATTICE DISTORTIONS; LOCALIZED STATE; METAL-DOPED; PURE ZNO; STRUCTURAL CALCULATIONS; TOTAL-ENERGY PSEUDOPOTENTIAL METHOD; ZNO; ZNO CRYSTALS;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LEVELS; ELECTRONIC STATES; ELECTRONIC STRUCTURE; HEAVY METALS; OPTICAL TRANSITIONS; ZINC; ZINC OXIDE;

SILVER;

EID: 83155178559     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.10.003     Document Type: Article

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