Dependence of the lone pair of bismuth on coordination environment and pressure: An ab initio study on Cu4Bi5S10 and Bi2S3

Journal of Solid State Chemistry

Volumn 183, Issue 9, 2010, Pages 2133-2143

  Olsen, Lars Arnskov ^a   Lpez Solano, Javier ^b,d   Garca, Alberto ^c   Balić Unić, Toni ^a   Makovicky, Emil ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^c INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

^d UNIVERSIDAD DE LA LAGUNA   (Spain)

Author keywords

DFT; Electronic structure; High pressure; Lone electron pair; Sulfosalt

Indexed keywords

AB INITIO STUDY; COORDINATED SITES; COORDINATION ENVIRONMENT; DFT; DFT CALCULATION; EFFECT OF PRESSURE; EXPERIMENTAL DATA; HIGH PRESSURE; LOCAL GEOMETRY; LONE ELECTRON PAIR; LONE PAIR; ORBITALS; SP HYBRIDIZATION; SULFOSALTS;

BISMUTH; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE;

PRESSURE EFFECTS;

EID: 79952854141     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2010.07.022     Document Type: Article

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