Ab-initio investigation of structural, electronic and optical properties for three phases of ZnO compound
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F07%3A00098081" target="_blank" >RIV/67179843:_____/07:00098081 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Ab-initio investigation of structural, electronic and optical properties for three phases of ZnO compound
Original language description
The complex density-functional theory (DFT) calculations of structural, electronic and optical proper-ties for the three phases: wurtzite (B4), zincblende (B3) and rocksalt (B1) of ZnO compound have been reported using the full-potential linearized-augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We employed both the local-density approximation (LDA) and the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the totalenergy. Also, we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band-structure calculations. The 3d orbitals of the Zn atom were treated as the valence band. The calculated structural properties (equilibrium lattice constant, bulk modulus, etc.) of the wurtzite and rocksalt phases are in good agreement with experiment. The B4 structure of ZnO is found to transform to the B1 structure with a large volume collapse of about 17%. The phase transitio
Czech name
O začátku výzkumu strukturálních, elektronických a optických vlastností třech skupenství směsi ZnO
Czech description
Zkoumali jsme strukturální, elektronické a optické vlastnosti třech skupenství směsi ZnO - wurtzit (B4), sfalerit (B3) a kamenná sůl (B1).
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physica Status Solidi. B: Basic Research
ISSN
0370-1972
e-ISSN
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Volume of the periodical
244
Issue of the periodical within the volume
9
Country of publishing house
DE - GERMANY
Number of pages
14
Pages from-to
3154-3167
UT code for WoS article
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EID of the result in the Scopus database
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