Doping effect on electronic structures and band gap of inverse Heusler compound: Ti2CrSn

The thermoelectric properties of predicted semiconducting Ti2CrGe and Ti2Li1, Li2, Zhang3 et al. 2016Computational Materials Science9020View full textAdd to dashboardCite

“…The reason that the lattice constant of Ti 2 CrSn has a 0.27 Å larger than that of Ti 2 CrSn originates from the fact that Sn has larger atomic radius than Ge. We note that our calculated lattice constant 6.48 Å for Ti 2 CrSn is close to the 6.39 Å calculated by Jia et al [23]. The following calculations of electronic structure and thermoelectric properties are based on the theoretical equilibrium lattice constant.…”

“…It can be seen that there is one clear narrow gap ($0.25 eV) around the Fermi level for both of the two band structures, indicating their semiconducting nature. The gap of 0.25 eV is slightly smaller than 0.39 eV calculated by Jia et al [23], and the reason should be attributed to the different computational code since they used Castep code for all calculations. For clear check, the expanded view in the energy region of À0.5 to 0.5 eV have been also shown as an inset (see Fig.…”

Spin‐Gapless Semiconductors

“…The Ti 2 CrSi and Ti 2 CrSn compounds have also been studied as SGS materials. [17,18] In the Ti 2 CrSi compound, tetragonal distortion and uniform strain have been used to modulate the band structure. [19] The Ti 2 CrSi compound shows the SGS feature of tetragonal distortion.…”

“…Band structures of a) the spin-up and b) the spin-down channels of Ti 2 CrSn compound. c) Views of hybridizations of the spin-down channels.Reproduced with permission [17]. Copyright 2014, Elsevier.…”

Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

“…Several previous studies reported that in full-Heusler alloys with Y element more electronegative than X (Y has atomic number higher than that of X), Li 2 AgSb-prototype with F43m space group can be observed [7][8][9][10]. For example, Mn 2 , Ti 2 and Sc 2 -Heusler alloys with Li 2 AgSb structure are reported to be HM magnetic [11][12][13][14][15][16][17][18][19], or even spin gapless semiconducter [20,21].…”