Details

Autor(en) / Beteiligte

• Xia, Sheng-Qing
• Myers, Chad
• Bobev, Svilen

Titel

Combined Experimental and Density Functional Theory Studies on the Crystal Structures and Magnetic Properties of Mg(Mg1-xMnx)2Sb2 (x ≈ 0.25) and BaMn2Sb2

Ist Teil von

• European Journal of Inorganic Chemistry, 2008, Vol.2008 (27), p.4262-4269

Ort / Verlag

Weinheim: WILEY-VCH Verlag

Erscheinungsjahr

2008

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Reported are the synthesis and structural characterization of two ternary transition metal intermetallic compounds, Mg(Mg1–xMnx)2Sb2 (where x is approximately 0.25) and BaMn2Sb2·Mg(Mg2.50(3)Mn0.5)2Sb2 crystallizes in the trigonal space group P$\bar {3}$m1 (no. 164) and belongs to the CaAl2Si2‐type, while BaMn2Sb2 is isostructural with the body‐centred tetragonal ThCr2Si2‐type (I4/mmm, no. 139). Both structures have been refined from single‐crystal X‐ray diffraction data and their magnetic properties determined with the aid of a SQUID‐magnetometry. The experimental results have been corroborated by electronic‐structure calculations using the linear muffin‐tin orbital (LMTO) method. Spin‐polarized density‐functional theory calculations confirm the antiferromagntically ordered magnetic structures. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008) Two transition‐metal intermetallics, Mg2.50(3)Mn0.50(3)Sb2 and BaMn2Sb2, have been synthesized from Sn flux and their crystal structures determined. Spin‐polarized DFT calculations account for magnetic structures, where Mn atoms form two parallel magnetic layers with ferromagnetic coupling within them and antiferromagnetic coupling between them.