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Volumn 18, Issue 35, 2012, Pages 10929-10936

Sterically active electron pairs in lead sulfide? An investigation of the electronic and vibrational properties of pbs in the transition region between the rock salt and the α-GeTe-type modifications

(4) Zagorac, Dejan a Doll, Klaus a,b Schön, J Christian a Jansen, Martin a

a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG (Germany)

b UNIVERSITY OF ULM (Germany)

Author keywords

barium; lead; lone pairs; phonons; sulfides

Indexed keywords

AB INITIO; ACTIVE ELECTRONS; ENERGY LANDSCAPE; HARTREE-FOCK; LEAD SULFIDE; LONE PAIR; LOW TEMPERATURES; METASTABLE MODIFICATIONS; METASTABLE STRUCTURES; NON-BONDING ELECTRONS; ROCK SALT; ROCK SALT STRUCTURES; STERIC EFFECT; SULFIDES; THERMODYNAMICALLY STABLE; TRANSITION REGIONS; VIBRATIONAL PROPERTIES;

BARIUM; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; LEAD; METASTABLE PHASES; MOLECULAR PHYSICS; PHONONS; QUANTUM CHEMISTRY; TEMPERATURE;

SALT DEPOSITS;

EID: 84865221902 PISSN: 09476539 EISSN: 15213765 Source Type: Journal
DOI: 10.1002/chem.201200180 Document Type: Article

Times cited : (36)

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