STABILITY OF CDXSN1-XTE IN ROCKSALT STRUCTURE : A STUDY OF ZERO-FLUX SURFACES AND BONDING CHARACTER
作者： G. H. Grosch , B. Freytag , K.‐J. Range , U. Rössler
DOI: 10.1063/1.468374
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摘要: In the mixed crystal system CdxSn1−xTe transition from a ten‐ (x=0) to an eight‐electron (x=1) is realized with simultaneous change rocksalt (SnTe) zinc blende structure (CdTe). From previous calculations using density functional theory (DFT) [in local approximation (LDA) together normconserving pseudopotentials and virtual (VCA)] we know, that stable up x=0.93. As possible reason for this stability investigate valence charge transfer connected formation of solid by employing concept zero‐flux surfaces, which has been used so far only molecules. We find increasing when going CdTe SnTe in structure. addition analyze bonding character individual bands partial antibonding blende. Both support structure, found experimentally.
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