Chemical bonding and electronic states in α-PbO: Analysis by an ab initio band calculation

Journal of the Ceramic Society of Japan

Volumn 112, Issue 1301, 2004, Pages 50-56

  Noguchi, Yuji ^a,b   Takahashi, Masatake ^a   Miyayama, Masaru ^a  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Ab initio calculation; Band structure; Density of states; First principle calculation; PbO

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; GROUND STATE; LATTICE CONSTANTS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

AB INITIO CALCULATION; CHARGE DENSITY MAP; CRYSTAL ORBITALS; GRADIENT APPROXIMATION;

LEAD COMPOUNDS;

EID: 1442337059     PISSN: 09145400     EISSN: None     Source Type: Journal    
DOI: 10.2109/jcersj.112.50     Document Type: Article

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