Abstract
•The electronic, magnetic and mechanical properties under pressure are reported.•The phase transition under pressure is addressed.•RbVF3 is a novel inorganic perovskite type spin gapless semiconductor.•The mechanical properties have been considered.
An inorganic perovskite type spin gapless semiconductor RbVF3 under high pressure was predicted by the first principle calculation. In order to examine the formation process and structural stability of RbVF3, the electronic structures, magnetic and mechanical properties of RbVF3 under external pressure are studied. The results show that RbVF3 undergoes phase transitions from magnetic semiconductor to spin gapless semiconductor to half-metal to metal under pressure. The formation of spin gapless semiconductor is mainly caused by the movement of the spin state. Born-Huang criteria under pressure indicate that RbVF3 has stable mechanical properties in magnetic semiconductor, spin gapless semiconductor and half-metal.