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首页> 外文期刊>Solid State Communications >First-principles and Monte Carlo combinational study on Zn_(1-x)Co_xO diluted magnetic semiconductor
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First-principles and Monte Carlo combinational study on Zn_(1-x)Co_xO diluted magnetic semiconductor

机译：Zn_（1-x）Co_xO稀磁半导体的第一性原理和蒙特卡罗组合研究

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摘要

The electronic structures and magnetic properties of Zn_(1-x)Co_xO (x = 5.55%, 8.33%, 12.5%) are studied using first-principles calculations in combination with Monte Carlo (MC) simulation. The combinational method makes possible a complete simulation from the microscopic magnetic interaction to macroscopic magnetic behavior. The calculated results from first principles indicate that the ferromagnetic ground state is stabilized by a half-metallic electronic structure which originates from the strong hybridization between Co 3d electrons and O 2p electrons. With the magnetic coupling strengths obtained from first-principles calculations, the MC simulation predicts the ferromagnetism of Zn_(1-x)Co_xO (x = 5.55%, 8.33%, 12.5%) with T_c = 220, 360, 530 K, which is consistent with the experimental facts.
机译：使用第一性原理计算并结合蒙特卡罗（MC）模拟研究了Zn_（1-x）Co_xO（x = 5.55％，8.33％，12.5％）的电子结构和磁性。组合方法使从微观磁相互作用到宏观磁行为的完整模拟成为可能。根据第一原理的计算结果表明，铁磁性基态由半金属电子结构稳定，该半金属电子结构源自Co 3d电子和O 2p电子之间的强杂化。利用从第一性原理计算获得的磁耦合强度，MC仿真预测Zn_（1-x）Co_xO（x = 5.55％，8.33％，12.5％）的铁磁性，T_c = 220、360、530 K，即与实验事实一致。

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