Electron Correlations and Materials Properties 2

0177987 - UFM-A 20023091 RIV US eng M - Monography Chapter
Friák, Martin - Šob, Mojmír - Vitek, V.
Ab initio study of iron magnetism along Bain's path: Applications to overlayers.
Electron Correlations and Materials Properties 2. New York: Kluwer Academic/Plenum Publishers, 2003 - (Gonis, A.; Kioussis, N.; Ciftan, M.), s. 399-415
R&D Projects: GA AV ČR IAA1010817; GA ČR GA106/99/1178; GA MŠMT ME 264; GA MŠMT OC P3.10
Institutional research plan: CEZ:AV0Z2041904
Keywords : ab initio calculations * electronic structure * magnetic phase transitions
Subject RIV: BM - Solid Matter Physics ; Magnetism

A detailed study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes is presented. The total energies and magnetic moments are calculated by spin-polarized full-potential LAPW method and are displayed in contour plots as functions of tetragonal distortion c/a and volume; borderlines between various magnetic phases are shown. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates. Detailed comparison of the local-density and generalized-gradient approximation is performed.
Permanent Link: http://hdl.handle.net/11104/0074887