采用基于密度泛函理论框架下的第一性原理方法,结合广义梯度近似研究了Cu掺杂β-Ga2O3系统的磁学特性.计算结果表明,单Cu的掺杂,稳定体系倾向于自旋极化态,且Cu替代八面体的Ga(B)时系统更稳定,容易在实验上形成;Cu掺杂β-Ga2O3呈现出半金属特性,Cu的掺杂引入了2.0μB磁矩,其中局域在Cu原子上的磁矩为0.45μB,其余主要来自于Cu杂质周围的氧原子.由于电荷补偿效应,在Cu掺杂β-Ga2O3系统中引入氧空位时,体系磁矩减小到零.在2个Cu取代Ga的10种构型中,A1-B3构型的能量最低,且显示出铁磁性,磁矩为3.8μB.考虑氧空位后,A1-B3构型的反铁磁性和铁磁性能量差增大,磁矩减小到1.0μB.
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