Abstract
We have studied the electronic and magnetic properties of the PbO-type 3d transition-metal selenides (TMSes) by first principles calculations. We find that TiSe and VSe have ionic type bonds and the other TM-Se bonds are the mixed metallic-ionic-covalent type similar to the Fe–As bonds in the iron-based superconductors. FeSe has the shortest TM-Se bond and unique stripe antiferromagnetic ground state. CrSe and MnSe have a ferromagnetic ground state, while the other TMSes have a nonmagnetic ground state. Both nonmagnetic Co dopants and magnetic Mn dopants in FeSe compress the stripe antiferromagnetic state, while the magnetic trends are different as the doping concentration increases.
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https://www.researchgate.net/profile/Jun_Ni5/publication/222138888_Electronic_and_magnetic_properties_of_3d_transition-metal_selenides_from_first_principles/links/0a85e52e64ee54522a000000.pdf
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