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• W1966458510 abstract "Using the full potential linearized augment plane wave method with the generalized gradient approximation and the modified Becke and Johnson potential as exchange correlation potential, the half-metallicity, electronic structure and heat of formation for hypothetical compounds MGe (M = Ca, Sr and Ba) with ZB and WZ structure are investigated. Calculations show that tetrahedral coordinated MGe alloys are half-metallicity, with magnetic moment of 2.00 (4.00) μB per cell for the ZB (WZ) structure. Magnetic moments are mainly from Ge-p states, where in p–d hybridization mechanism plays crucial role in forming the half-metallicity. The ferromagnetic ground states, larger half-metallic gaps, negative cohesive energy and heat of formation indicate tetrahedral coordinated MGe (M = Ca, Sr and Ba) compounds would be useful in spintronics." @default.
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• W1966458510 date "2013-02-01" @default.
• W1966458510 modified "2023-10-17" @default.
• W1966458510 title "Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M=Ca, Sr and Ba): Ab initio calculations" @default.
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• W1966458510 doi "https://doi.org/10.1016/j.commatsci.2012.08.026" @default.
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