TY - JOUR
T1 - Ab initio studies of phonons in MgO by the direct method including LO mode
AU - Parlinski, K.
AU - Lazewski, J.
AU - Kawazoe, Y.
N1 - Funding Information:
K.P. would like to acknowledge the staff of the Institute for Materials Research, Tohoku University, for their hospitality and assistance during his stay. The use of computer facilities of ACC Cyfronet, grant No KBN/SGI_ORIGIN_2000/IFJ/127/1998 is acknowledged. This work was partly supported by the State Committee of Scientific Research (KBN), grant No 2 PO3B 004 14.
PY - 2000/1
Y1 - 2000/1
N2 - The ab initio method within the local-density approximation is applied to calculate the Hellmann-Feynman forces for the cubic and elongated supercells of the polar MgO crystal. From these forces, using the direct method, the phonon dispersion relations and the phonon density of states are derived. The LO/TO splitting was extracted from phonon frequencies found within the elongated supercell.
AB - The ab initio method within the local-density approximation is applied to calculate the Hellmann-Feynman forces for the cubic and elongated supercells of the polar MgO crystal. From these forces, using the direct method, the phonon dispersion relations and the phonon density of states are derived. The LO/TO splitting was extracted from phonon frequencies found within the elongated supercell.
UR - http://www.scopus.com/inward/record.url?scp=0033898067&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0033898067&partnerID=8YFLogxK
U2 - 10.1016/S0022-3697(99)00226-7
DO - 10.1016/S0022-3697(99)00226-7
M3 - Article
AN - SCOPUS:0033898067
SN - 0022-3697
VL - 61
SP - 87
EP - 90
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
IS - 1
ER -