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The structural stability, electronic, magnetic and optical properties of zincblende Zn0.5V0.5Te under pressures 0–5 GPa are investigated by the spin-polarized first-principles calculation. Under pressure, the Zn0.5V0.5Te is always half-metal with the total magnetic moment μtot of 3μB/cell mainly contributed by V2+ ion, but the spin-down channel opens a band gap. The Zn0.5V0.5Te also behaves in a ductile...
Using spin-polarized first-principles calculation, we investigate the structural, electronic and magnetic properties of the Zn31Co1S32, Zn31Ni1S32 and Zn30Co1Ni1S32 systems. The results show that the Zn31Co1S32 system is a magnetic semiconductor, while the Zn31Ni1S32 system exhibits a magnetic half-metallic (HM) character. The Zn30Co1Ni1S32 system exhibits a HM ferrimagnetic character explained by...
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