Electronic and magnetic properties of bulk and (100) and (111) surfaces of MnPt3: An ab initio study
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 2Article in journal (Refereed) Published
Electronic and magnetic properties of bulk and close-packed surfaces of the intermetallic compound MnPt3 have been investigated by means of the exact muffin-tin orbital method. The present ab initio bulk parameters compare well with the available experimental data. Theoretical ground state of the bulk MnPt3 is ferromagnetic, in perfect agreement with the observation. Ferromagnetic configuration is found to be stable on the (111) free surface, while on the (100) surface an antiferromagnetic state is obtained. Top layer relaxation of the (100) surface is shown to have no influence on the antiferromagnetic ground state. Total energy differences between ferro- and antiferromagnetic structures on the surfaces are significantly smaller than in the bulk, which may have implications concerning the Kerr effect of MnPt3. Using the linear muffin-tin orbital method we identify prominent structures in the density of states of the surface layers.
Place, publisher, year, edition, pages
2004. Vol. 70, no 2
generalized gradient approximation, 2x2 pt/pt3mn(111) compounds, ferromagnetic mnpt3, energy, exchange, metals, gas, configuration, pt3mn(111), alloys
IdentifiersURN: urn:nbn:se:kth:diva-23616DOI: 10.1103/PhysRevB.70.024411ISI: 000222996600044ScopusID: 2-s2.0-42749107701OAI: oai:DiVA.org:kth-23616DiVA: diva2:342315
QC 20100525 QC 201111032010-08-102010-08-102011-11-03Bibliographically approved