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Magnetic state and exchange interaction in GdScGe: Ab initio study

The electronic structure and magnetic properties for GdScGe system have been studied via a first-principles density functional calculation. The energy band structure has been calculated in a generalized gradient approximation, plus Hubbard U approach. For Gd atoms, seven spin-up 4f bands are fully occupied and situated at the bottom of Ge 4s-like states, while the spin-down 4f hole levels are completely unoccupied and well above the Fermi level. The calculated magnetic moment is 7.6 μB per formula unit and is not sensitive to the change of the unit cell volume. The exchange interaction increases with decreasing unit cell volume, which results in a pressure induced enhancement of the Curie temperature (TC). TC increases from about 345 K to 410 K as external pressure increases from 0 to 18 GPa. With the experimental lattice constants, the calculated TC is 353 K, which is in good agreement with the experimental value (TCexp.=349K).