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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Can singly charged oxygen vacancies induce ferromagnetism in biaxial strained ZnO?
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Can singly charged oxygen vacancies induce ferromagnetism in biaxial strained ZnO?

机译：单电荷的氧空位能在双轴应变ZnO中诱导铁磁性吗？

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摘要

The electronic and magnetic properties of the singly charged oxygen vacancy (V-O(+)) in undoped ZnO under biaxial strains are investigated by density functional theory calculations. A net magnetic moment (MM) of 0.561 mu B is obtained for V-O(+) in ZnO under no strains, but the magnetic interaction between them is antiferromagnetic. The formation energy of V-O and V-O(+), the MM induced by V-O(+), as well as the coupling type and strength between V(O)(+)s vary with the application of biaxial strains. Compressive strains can enhance the concentrations of V-O and V-O(+), enlarge the MM, and strengthen the antiferromagnetic interactions between them at lower V-O concentrations. However, at higher V-O concentrations, the coupling varies from sizable antiferromagnetic to negligible weak ferromagnetic, and then becomes paramagnetic with the increase of compression. Antiferromagnetic results are further confirmed by the local density approximation with Hubbard U (LDA vertical bar U) calculations.
机译：通过密度泛函理论计算研究了双轴应变下未掺杂ZnO中单电荷氧空位（V-O（+））的电子和磁性。在没有应变的情况下，ZnO中的V-O（+）的净磁矩（MM）为0.561μB。但是它们之间的磁相互作用是反铁磁的。 V-O和V-O（+）的形成能，由V-O（+）引起的MM以及V（O）（+）之间的耦合类型和强度随双轴应变的应用而变化。压缩应变可以在较低的V-O浓度下提高V-O和V-O（+）的浓度，增大MM并增强它们之间的反铁磁相互作用。但是，在较高的V-O浓度下，耦合会从较大的反铁磁性变为可忽略不计的弱铁磁性，然后随着压缩的增加而变为顺磁性。反铁磁结果通过Hubbard U（LDA垂直杆U）计算的局部密度近似值进一步得到证实。

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