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Ab initio lattice dynamics of MnO
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SYSNO ASEP 0332783 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio lattice dynamics of MnO Author(s) Legut, Dominik (UFM-A)
Wdowik, U. (PL)Number of authors 2 Source Title Journal of Physics-Condensed Matter. - : Institute of Physics Publishing - ISSN 0953-8984
Roč. 21, č. 27 (2009), Art. N. 275402Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords lattice dynamics ; MnO ; ab initio Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z20410507 - UFM-A (2005-2011) UT WOS 000267219600006 DOI 10.1088/0953-8984/21/27/275402 Annotation Vibrational dynamics of the MnO lattice has been studied using density functional theory combined with the direct method. Ab initio calculated Hellmann–Feynman forces were used to obtain density of states and the dispersion relations of phonons in the MnO crystal. Corrections for the local Coulomb interactions were applied. The Hubbard energies were varied from 1 to 7.9 eV. Increased Hubbard terms give a significant increase in the on-site force constants of cations, while the force constants on anions are affected indirectly. The density of phonon states and the dispersion curves are shifted to higher frequencies with the increasing Hubbard energies. The on-site Coulomb interactions influence mainly the optical phonon vibrations. The higher Hubbard terms lower the mean-squared vibrations of both cations and anions. The lattice contribution to the heat capacity experiences mall changes upon variation of Coulomb repulsion. Results of the calculations are compared to the existing experimental data. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2010
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