Electron Correlations and Materials Properties 2

0177987 - UFM-A 20023091 RIV US eng M - Část monografie knihy
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
Grant CEP: GA AV ČR IAA1010817; GA ČR GA106/99/1178; GA MŠMT ME 264; GA MŠMT OC P3.10
Výzkumný záměr: CEZ:AV0Z2041904
Klíčová slova: ab initio calculations * electronic structure * magnetic phase transitions
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus

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.
Trvalý link: http://hdl.handle.net/11104/0074887