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Effect of Variation in Dilute Limit on Electronic and Magnetic Properties of Transition Metal Doped HfO_2

机译：稀释极限变化对过渡金属掺杂HfO_2的电子和磁性的影响

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摘要

Electronic and structural properties of the bulk monoclinic phases of HfO_2 are calculated. Calculations are performed using density functional theory based SIESTA code. We have considered substitutional doping of transition metals (TM) V, Cr, Mn and Fe in oxides corresponding to concentrations ranging from 3.125% to 25%. We have computed electronic and magnetic properties of doped systems. Our results show that Cr, Mn and Fe doped oxides are half-metallic and the half-metallicity remains intact on reducing the dopant concentrations. The total magnetic moment is mainly due to d-states of TM atoms and small induced magnetic moment exists on other non-magnetic atoms as well. The obtained magnetic moment values are explained with the help of crystal field theory. Also the oxygen vacancy influences the performance of oxide based devices. Therefore we model the influence of oxygen vacancy on the magnetic moments in pure and doped oxide materials. Our results show that pure oxide system remains non-magnetic even on introduction of oxygen vacancy whereas magnetic moment values for TM doped oxide changes. The magnetic moment of the cell increases for V, Cr and Mn doping whereas decreases for Fe doped systems in presence of oxygen vacancy. This shows that V_O has, a strong influence on the magnetic properties of the doped oxides. The results may be useful for further study on TM doped HfO_2 system.
机译：计算了HfO_2的整体单斜晶相的电子和结构性质。使用基于密度泛函理论的SIESTA代码执行计算。我们已经考虑了过渡金属（TM）V，Cr，Mn和Fe在氧化物中的替代掺杂，其浓度范围为3.125％至25％。我们已经计算了掺杂系统的电子和磁性。我们的结果表明，Cr，Mn和Fe掺杂的氧化物是半金属的，并且半金属性在降低掺杂剂浓度时保持完整。总磁矩主要归因于TM原子的d态，并且在其他非磁性原子上也存在较小的感应磁矩。借助晶体场论解释获得的磁矩值。氧空位也影响基于氧化物的器件的性能。因此，我们对纯净和掺杂氧化物材料中氧空位对磁矩的影响进行建模。我们的结果表明，即使引入氧空位，纯氧化物体系仍保持非磁性，而TM掺杂氧化物的磁矩值却发生变化。在存在氧空位的情况下，对于V，Cr和Mn掺杂，电池的磁矩增加，而对于Fe掺杂的系统，磁矩减小。这表明V_O对掺杂的氧化物的磁性能具有强烈的影响。该结果可能对进一步研究TM掺杂的HfO_2体系有帮助。

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