Abstract
Ti2MnZ (Z=Al, Ga, In) compounds with CuHg2Ti-type structure are predicted to have the different width of band gap in two spin channels and exhibit a nearly spin gapless semiconductivity. There are different origins of the band gap in spin-up and spin-down channels. The width of the band gap can be adjusted by changing the lattice parameter or doping congeners. These compounds are completely-compensated ferrimagnets with a zero magnetic moment.
Highlights
Spin gapless semiconductivity was firstly predicted in diluted magnetic semiconductors.[1]
The width of the band gap can be adjusted by changing the lattice parameter or doping congeners
A generalized-gradient approximation (GGA) functional and the Perdew–Burke–Ernzerhof functional (PBE) scheme were used to deal with the exchange and correlation potential in the calculations.[17,18]
Summary
Spin gapless semiconductivity was firstly predicted in diluted magnetic semiconductors.[1]. It is thought that Mn2CoAl is suitable material for room temperature semiconductor spintronics, the robust spin polarization of the spin gapless semiconductors makes it very promising material for spintronics in general.[2] More recently, several compounds with Heusler structure were predicted to be the spin-gapless magnetic semiconductors by the first-principle calculations, such as Ti2CoSi, Ti2VAs, Cr2ZnSi and Ti2MnAl et al.[7,8]. In this work, the electronic, structural and magnetic properties of Ti2MnZ (Z=Al, Ga, In) compounds were systematically investigated using the first-principle calculations We will show these compounds are nearly spin gapless semiconductors and have a zero magnetic moment. The effects of the lattice parameter and doping congeners on the width of the band gaps are demonstrated These are significant to design new spin gapless semiconductors
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