Ref: Electronic Structure, Chemical Bonding, and Finite-Temperature Magnetic Properties of Full Heusler Alloys
Authors: YASEMIN KURTULUS, MICHAEL GILLEßEN, RICHARD DRONSKOWSKI* DOI 10.1002/jcc.20308 online in Wiley InterScience (www.interscience.wiley.com). Ref to the article (Page 93) mentioned above, I understand that one can perform layered calculation in AFM calculations. In page 93, the authors have mentioned as below: “Here, the symmetry has been slightly reduced to obtain a model in which the Mn planes can be treated separately. This particular alignment is characterized by alternating planes along (001) of spin-up and spin-down manganese moments, and the identically oriented manganese moments within each plane are coupled by the p orbitals of the Z elements. An alternative anti ferromagnetic model with alternating magnetic planes along (111) is also thinkable, but earlier total-energycalculations11 have already clarified that the (001) model is characterized by lower energies in almost all cases.” The author has specified that these calculations have been done in VASP. Can some one help me understand if it is possible to perform similar type of calculations in Wien2k? -- Thanks and regards Krishnaveni Parthasarathy 8939675012
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