TY  - JOUR
AU  - Friák, M.
AU  - Schindlmayr, A.
AU  - Scheffler, M.
TI  - Ab initio study of the half-metal to metal transition in strained magnetite
JO  - New journal of physics
VL  - 9
SN  - 1367-2630
CY  - [Bad Honnef]
PB  - Dt. Physikalische Ges.
M1  - PreJuSER-41064
SP  - 5
PY  - 2007
N1  - Record converted from VDB: 12.11.2012
AB  - Using density-functional theory, we investigate the stability of the half-metallic ground state of magnetite under different strain conditions. The effects of volume relaxation and internal degrees of freedom are fully taken into account. For hydrostatic compression, planar strain in the (001) plane and uniaxial strain along the [001] direction, we derive quantitative limits beyond which magnetite becomes metallic. As a major new result, we identify the bond length between the octahedrally coordinated iron atoms and their neighbouring oxygen atoms as the main characteristic parameter, and we show that the transition occurs if external strain reduces this interatomic distance from 2.06 angstrom in equilibrium to below a critical value of 1.99 angstrom. Based on this criterion, we also argue that planar strain due to epitaxial growth does not lead to a metallic state for magnetite films grown on (111)-oriented substrates.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000243590400002
DO  - DOI:10.1088/1367-2630/9/1/005
UR  - https://juser.fz-juelich.de/record/41064
ER  -