Ab initio study of magnetic properties of complexes formed by an Fe impurity and an intrinsic interstitial defect in ZnO

A. Debernardi; M. Fanciulli

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Ab initio study of magnetic properties of complexes formed by an Fe impurity and an intrinsic interstitial defect in ZnO

机译：从头开始研究由Fe杂质和ZnO的固有间隙缺陷形成的配合物的磁性

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By density factional supercell calculations we computed the total energy and the magnetic properties of isolated complexes formed in wurtzite ZnO doped with diluted Fe impurities in the presence of interstitial atoms of Zn or O. Interstitial O occupies preferentially a site with octahedral symmetry with substitutional Fe in the first neighbor shell, thus forming the complex Fe_(Zn)-I_o- In contrast, the complex Fe_(zn)-I_(Zn) is energetically unfavored with respect to the case where the two components are far apart. For oxygen-rich growth conditions, a significant population of complexes Fe_(Zn)-I_O is stable at (and above) room temperature, providing a key to understanding the room-temperature magnetism of this system. Interstitial oxygen, coupled with diluted Fe impurities, exhibit a density of states spin polarized at the Fermi energy.

机译：通过密度派系超级电池计算，我们计算了在存在锌或O间隙原子的情况下掺杂有稀铁杂质的纤锌矿ZnO中形成的离析复合物的总能量和磁性能。间隙O优先占据具有八面体对称性且在Fe中存在取代Fe的位点相反，相对于两个成分相距较远的情况，在能量上不利于复合Fe_（zn）-I_（Zn）。对于富氧的生长条件，大量的配合物Fe_（Zn）-I_O在（或高于）室温下是稳定的，这是理解该系统的室温磁性的关键。间隙氧与稀释的铁杂质结合，表现出在费米能量下自旋极化的态密度。

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来源
《Physical review》 |2011年第2期|p.024415.1-024415.6|共6页
作者
A. Debernardi; M. Fanciulli;
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作者单位

MDM National Laboratory, CNR-INFM, via Olivetti 2,I-20041, Agrate Brianza, Italy;

MDM National Laboratory, CNR-INFM, via Olivetti 2,I-20041, Agrate Brianza, Italy,Dipartimento di Scienza dei MaterialiJJniversitd degli Studi Milano-Bicocca, 1-20125 Milano, Italy;

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正文语种 eng
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magnetic semiconductors; magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields; Ⅱ-Ⅵ semiconductors;

机译：磁性半导体磁电子学自旋电子学：利用自旋极化传输或集成磁场的设备;Ⅱ-Ⅵ半导体;

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Ab initio study of magnetic properties of complexes formed by an Fe impurity and an intrinsic interstitial defect in ZnO

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