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Structural properties of ZnO polymorphs
Author(s) -
Wróbel Jan,
Piechota Jacek
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200675132
Subject(s) - pseudopotential , density functional theory , plane wave , electronic structure , materials science , stability (learning theory) , local density approximation , plane (geometry) , crystallography , condensed matter physics , chemistry , chemical physics , computational chemistry , physics , mathematics , quantum mechanics , geometry , computer science , machine learning
The first principles calculations by using the plane‐wave pseudopotential method in the scheme of density functional theory were performed for polymorphs of ZnO: wurzite‐, zinc‐blende‐, rocksalt‐structures, and yet experimentally undiscovered CsCl‐structure. The elastic behavior and the stability of the structures are investigated and compared to experimental data, where available. For each structure, electronic properties are calculated within the LDA+U approximation. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)