First-principles calculations and electron density topological analysis of covellite (CuS)

Journal of Physical Chemistry A

Volumn 118, Issue 31, 2014, Pages 5823-5831

  Morales Garcia A ^a,b   Soares, Antonio Lenito ^b   Dos Santos, Egon C ^b   De Abreu, Heitor A ^b   Duarte, Hélio A ^b  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CARRIER CONCENTRATION; ELECTRON DENSITY MEASUREMENT; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; QUANTUM THEORY; SULFIDE MINERALS;

CORRELATION TREATMENT; FIRST-PRINCIPLES CALCULATION; MECHANICAL AND ELECTRONIC PROPERTIES; PROJECTED DENSITY OF STATE; QUANTUM THEORY OF ATOMS IN MOLECULES; TECHNOLOGICAL APPLICATIONS; TOPOLOGICAL ANALYSIS; TOPOLOGICAL CHARGES;

TOPOLOGY;

EID: 84905642307     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4114706     Document Type: Article

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