Počet záznamů: 1
Ab initio lattice dynamics of MnO
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SYSNO ASEP 0332783 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Ab initio lattice dynamics of MnO Tvůrce(i) Legut, Dominik (UFM-A)
Wdowik, U. (PL)Celkový počet autorů 2 Zdroj.dok. Journal of Physics-Condensed Matter. - : Institute of Physics Publishing - ISSN 0953-8984
Roč. 21, č. 27 (2009), Art. N. 275402Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova lattice dynamics ; MnO ; ab initio Vědní obor RIV BM - Fyzika pevných látek a magnetismus CEZ AV0Z20410507 - UFM-A (2005-2011) UT WOS 000267219600006 DOI 10.1088/0953-8984/21/27/275402 Anotace 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. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2010
Počet záznamů: 1