33 research outputs found
Relative stability of zincblende and wurtzite structure in CdX(X = S, Se, Te) series - A NMTO study
Full text linkUsing NMTO-downfolding technique we have revisited the issue of relative
stability between zincblende (ZB) and wurtzite (WZ) symmetries in case of CdS,
CdSe and CdTe semiconductors. Our computed ionicity factors using accurate
NMTO-downfolding successfully brings out the right trend within the CdX series
- CdS being most ionic stabilizes in WZ symmetry while CdSe and CdTe being more
covalent stabilizes in ZB symmetry. Our NMTO constructed Wannier functions
corresponding to only valence bands provide a nice demonstration of this fact.
The tendency towards ZB stability is governed by the covalency which prefers
isotropic nature of the tetrahedral bonds.Comment: 13 pages, 6 figures, 4 table
First-principles study of the structural and electronic properties of bulk ZnS and small Zn
No full textAtomic structure and high anisotropy of thermal expansion in NiSi single crystals. II. Temperature-induced structural changes
No full textStructure analysis by normalized data. I. Increase of relative accuracy of diffraction data
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Synthesis of Highly Oriented Zinc-Oxide Films on Amorphous Substrates by the Method of Direct-Current Magnetron Sputtering
No full textCorrelation between the electrical resistivity and thermal expansion of intermetallide Ti 3
No full textAtomic structure and enormous anisotropy of thermal expansion in NiSi single crystals. I. Refinement of structure models
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