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Anomalous Lattice Parameter of Magnetic Semiconductor Alloys

The addition of transition metals (TM) to III-V semiconductors radically changes their electronic, magnetic and structural properties. In contrast to the conventional semiconductor alloys, the lattice parameter in magnetic semiconductor alloys, including the ones with diluted concentration (the diluted magnetic semiconductors - DMS), cannot be determined uniquely from the composition. By using first-principles calculations, we find a direct correlation between the magnetic moment and the anion-TM bond lengths. We derive a simple formula that determines the lattice parameter of a particular magnetic semiconductor by considering both the composition and magnetic moment. The formula makes accurate predictions of the lattice parameter behavior of AlMnN, AlCrN, GaMnN, GaCrN, GaCrAs and GaMnAs alloys. This new dependence can explain some of the hitherto puzzling experimentally observed anomalies, as well as, stimulate other kind of theoretical and experimental investigations.