  The electronic structures and magnetic properties of strained monolayer
MnPSe3 are investigated systematically by first-principles calculations. It is
found that the magnetic ground state (GS) of monolayer MnPSe3 can be
significantly affected by biaxial strain engineering, while the semiconducting
characteristics are well preserved. Owing to the sensitivity of the magnetic
coupling towards the structural deformation, a biaxial tensile strain about 13%
can lead to an antiferromagnetic-ferromagnetic (AFM-FM) transition. The
underlying physical mechanism of strain-dependent magnetic stability is mainly
attributed to the competition effect of direct AFM interaction and indirect FM
superexchange interaction between the nearest-neighbor (NN) two Mn atoms. In
addition, we find that FM MnPSe3 is an intrinsic half semiconductor with a
large spin exchange splitting in conduction bands, which is crucial for the
spin-polarized carrier injection and detection. The sensitive interdependence
among external stimuli, electronic structure and magnetic coupling suggests
that monolayer MnPSe3 can be a promising candidate in spintronics.
