Influence of tetragonal distortion on the magnetic and electronic properties of the Heusler compound Co2TiSn from first principles

Meinert, Markus; Schmalhorst, Jan-Michael; Reiss, Günter
July 2010
Applied Physics Letters;7/5/2010, Vol. 97 Issue 1, p012501
Academic Journal
Using the full potential linearized augmented plane wave plus local orbitals method we determine ab initio the lattice parameters of tetragonally distorted Co2TiSn in the L21 structure. The tetragonal lattice parameter c is determined as a function of the lattice parameter a by energy minimization. The change in total energy is found to be only a few kBT with respect to room temperature. The spin polarizations as well as the magnetizations are stable against small lattice distortions. It is shown, that the volume is not constant upon distortion and that the volume change is related with significant changes in the magnetization and the gap energy.


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