Large magnetic anisotropy of Fe2P investigated via ab initio density functional theory calculations
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 8, 085125- p.Article in journal (Refereed) Published
We present an investigation of the large magnetic anisotropy of Fe2P, based on ab initio density functional theory calculations, with a full-potential linear muffin-tin orbital basis. We obtain a uniaxial magnetic anisotropy energy (MAE) of 664 mu eV/f.u., which is in decent agreement with experimental observations. Based on a band structure analysis the microscopic origin of the large magnetic anisotropy is explained. We also show that by straining the crystal structure, the MAE can be enhanced further.
Place, publisher, year, edition, pages
2012. Vol. 86, no 8, 085125- p.
Physical Sciences Engineering and Technology
Research subject Engineering Science with specialization in Solid State Physics
IdentifiersURN: urn:nbn:se:uu:diva-181860DOI: 10.1103/PhysRevB.86.085125ISI: 000307723700005OAI: oai:DiVA.org:uu-181860DiVA: diva2:558025