Magnetism and half-metallicity in bulk Ti2CoSn Heusler alloy

First-Principles Study of Magnetism and Half-Metallic Properties for the Quaternary Heusler Alloys CoMnTiZ (Z = P, As, and Sb)

“…The covalent band gap exists in the half-Heusler compounds with C 1b structure [44]. Bothd-d and covalent band gaps have been recently observed in inverse Heusler compounds such as Ti 2 CoSn [45] and Sc 2 MnZ (Z = C, Si, Ge, and Sn) [46]. A weaker hybridization is also observed between d states of Co, Mn, and Ti atoms with p states of P atom, which determine the …”

First-principles study on the magnetic and half-metallic properties of the Heusler alloy Ti 2 CoSn (110) surface

“…While in (b) 2 Cu MnAl -type structure (space group 225, 3 Fm m ), two X atoms are located at A and C sites, whereas Y and Z atoms are located at B and D sites, respectively. Recently, the 2 Ti CoSn with 2 Hg CuTi -type Heusler alloy had been predicted to be complete half-metal with integer magnetic moment 3 B  per formula unit based on the first-principles calculations [24,25].…”

First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

“…The minority-spin band gap is an important factor in HM materials, and the cause of the HM band gap is discussed in the following. The HM band gaps usually take place from three aspects [24]: (1) covalent band gap which exists in the half-Heusler with C 1b structure, (2) d-d band gap that is the origin of the HM band gap in the full-Heusler alloys with AlCu 2 Mn structure and (3) charge transfer band gap [24,25] which is usually seen in CrO 2 and double perovskites [24,26]. The origin of the band gap in Fe 2 CrSi for example has been discussed by Galanakis et al [27], who related the band gap to the covalent hybridization between the lower d bands of the high-valent transition metal (Fe) with the higher d bands of the lower-valent transition metal (Cr).…”