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We applied first-principles total-energy calculations to several compounds Mn21xMxSb (M = Ti, Cr, Co, or Cu) to calculate the total energy. The results indicate that the Ti and Cu (Cr and Co) atoms prefer the Mn(II) site to the Mn(I) site [Mn(I) to Mn(II)]. These results are consistent with experimental observations. The antiferromagnetism (AF) [ferrimagnetism (FR)] is more stable than FR (AF) upon decreasing (increasing) the distance between the Mn(II) and Sb atoms in the z direction in all Mn21xMxSb systems. This result indicates that the environment around the Mn atom plays a very important role in the stabilization of the AF state, as is the case with Mn2Sb11xAsx systems. For Mn21xCoxSb systems, the atomic disorder between the Mn and Co atoms is insensitive to the relative stability of two magnetic phases AF and FR. [doi:10.2320/matertrans.M2014417]

materials transactions

Site Preference and Stabilization of Antiferromagnetism in M-Substituted Mn&lt;sub&gt;2&amp;minus;&lt;/sub&gt;&lt;i&gt;&lt;sub&gt;x&lt;/sub&gt;&lt;/i&gt;M&lt;i&gt;&lt;sub&gt;x&lt;/sub&gt;&lt;/i&gt;Sb (M = Ti, Cr, Co, or Cu)