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Effect of thermal expansion, electronic excitations, and disorder on the Curie temperature of Ni1-xCuxMnSb alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 13Article in journal (Refereed) Published
Abstract [en]

We demonstrate the importance of thermal effects such as temperature-induced electronic, magnetic and vibrational excitations, as well as structural defects in the first-principles calculations of the magnetic critical temperature of complex alloys using half-Heusler Ni1-xCuxMnSb alloys as a case study. The thermal lattice expansion and one-electron excitations have been accounted for self-consistently in the Curie temperature calculations. In the Ni-rich region, electronic excitations, thermal expansion, and structural defects substantially decrease the calculated Curie temperature. At the same time, some defects are shown to increase T-C in Cu-rich samples.

Place, publisher, year, edition, pages
2009. Vol. 79, no 13
Keyword [en]
ab initio calculations, antimony alloys, copper alloys, Curie, temperature, defect states, ferromagnetic materials, manganese alloys, nickel alloys, thermal expansion, half-metallic ferromagnets, magnetic-properties, nimnsb, behavior
URN: urn:nbn:se:kth:diva-18408DOI: 10.1103/PhysRevB.79.134417ISI: 000265942800078ScopusID: 2-s2.0-65649099289OAI: diva2:336455
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2010-12-10Bibliographically approved

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Ruban, Andrei V.
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