Electronic structure, chemical bonding, and finite‐temperature magnetic properties of full Heusler alloys

Journal of Computational Chemistry - Tập 27 Số 1 - Trang 90-102 - 2006
Yasemin Kurtulus1, Michael Gilleßen1, Richard Dronskowski1
1Institut für Anorganische Chemie, RWTH Aachen University, D‐52056 Aachen, Germany

Tóm tắt

AbstractThe electronic structure, chemical bonding, and magnetic properties of 15 full Heusler alloys X2MnZ have been studied on the basis of density‐functional theory using the TB‐LMTO‐ASA approach and the local‐density (LDA), as well as the generalized‐gradient approximation (GGA). Correlations between the chemical bondings derived from crystal orbital Hamilton population (COHP) analysis and magnetic phenomena are obvious, and different mechanisms leading to spin polarization and ferromagnetism are derived. As long as a magnetically active metal atom X is present, antibonding XX and XMn interactions at the Fermi level drive the systems into the ferromagnetic ground state; only if X is nonmagnetic (such as in Cu2MnZ), antibonding MnMn interactions arise, which again lead to ferromagnetism. Finite‐temperature effects (Curie temperatures) are analyzed using a mean‐field description, and a surprisingly simple (or, trivial) relationship between structural properties (MnMn interatomic distances) and TC is found, being of semiquantitative use for the prediction of the latter. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 90–102, 2006

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Tài liệu tham khảo

Heusler F., 1903, Verh Dtsch Phys Ges, 5, 219

10.1007/978-1-4899-6830-2

Robinson J. S., 1995, J Phys Condens Matter, 7, 4259, 10.1088/0953-8984/7/22/009

Bach H., 2002, J Cryst Growth, 237, 2046, 10.1016/S0022-0248(01)02308-9

10.1016/S0040-6090(02)01091-X

10.1063/1.1392968

10.1016/0022-3697(63)90112-4

10.1016/S0022-3697(71)80180-4

10.1016/S0022-3697(73)80130-1

10.1103/PhysRevB.14.4131

10.1088/0953-8984/11/8/014

10.1103/PhysRevB.28.1745

10.1143/JPSJ.64.2152

10.1103/PhysRevB.66.174429

10.1103/PhysRevB.71.014425

10.1103/PhysRevB.12.3060

10.1007/978-3-642-81844-8

10.1007/978-1-4613-2405-8_2

10.1103/PhysRevLett.53.2571

10.1016/0031-8914(47)90013-X

10.1103/PhysRev.94.1111

Krier G., 2000, The TB‐LMTO‐ASA Program

10.1088/0022-3719/5/13/012

10.1139/p80-159

10.1103/PhysRevB.46.6671

10.1080/00107516908204800

10.1063/1.1660242

10.1021/j100135a014

10.1002/9783527612277

Andersen O. K., 1985, Highlights of Condensed Matter Physics

10.1103/PhysRevB.22.3795

10.1002/(SICI)1521-3773(19990517)38:10<1389::AID-ANIE1389>3.0.CO;2-K

10.1002/(SICI)1521-3773(20000502)39:9<1560::AID-ANIE1560>3.0.CO;2-T

10.1002/1521-3773(20020715)41:14<2528::AID-ANIE2528>3.0.CO;2-6

Kübler J., 2000, Theory of Itinerant Electron Magnetism

Wohlfahrth E. P., 1980, Solid State Commun, 35, 797, 10.1016/0038-1098(80)91077-7

10.1088/0953-8984/14/25/305

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Journal of Computational Chemistry

Tập 27 Số 1

90-102

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