The effect of B site cations on the properties of para-electric KTa1/2Nb1/2O3 crystal from first-principles calculations

Physica B: Condensed Matter

Volumn 400, Issue 1-2, 2007, Pages 212-217

  Shen, Yanqing ^a   Zhou, Zhongxiang ^a   Tian, Hao ^a   Jiang, Yongyuan ^a  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Density functional theory; Disordered structure; Effect of B site cations; Electric structures; Optical properties

Indexed keywords

BINDING SITES; DENSITY FUNCTIONAL THEORY; GROUND STATE; LATTICE CONSTANTS; OPTICAL PROPERTIES; POTASSIUM COMPOUNDS; SOLID SOLUTIONS;

B SITE CATIONS; DISORDERED STRUCTURES; ELECTRIC STRUCTURES; FIRST PRINCIPLES CALCULATIONS; GEOMETRY OPTIMIZATION;

CRYSTAL STRUCTURE;

EID: 35148821167     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2007.07.012     Document Type: Article

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