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Manganese-hydrogen complexes in Ga_(1-x)Mn_xN

机译:Ga_(1-x)Mn_xN中的锰氢络合物

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摘要

The effects of hydrogenation on Mn-doped GaN are studied with electron-paramagnetic resonance (EPR), local vibrational mode (LVM) spectroscopy, and density-functional theory (DFT) calculations. With EPR, we find two distinct Mn complexes which, in particular, differ in the size and orientation of the uniaxial crystal field and are attributed to Mn-H complexes oriented along the out-of-plane Ga-N bonds parallel to the c axis and to Mn-H complexes oriented along the "in-plane" Ga-N bond directions. DFT calculations in the local spin-density approximation taking into account the self-consistent correlation parameter U predict that the in-plane back-bonded configuration and the out-of-plane bond-center configuration of the Mn-H complexes have the lowest, nearly identical total energy, in good agreement with the EPR results. The hyperfine interactions with the Mn nucleus in the different complexes are fully reproduced by the theory. Using infrared-absorption and reflection measurements, we additionally observe the stretching mode of the in-plane configuration and report the effects of H/D substitution and measurement temperature on the LVM.
机译:通过电子顺磁共振(EPR),局部振动模式(LVM)光谱和密度泛函理论(DFT)计算研究了氢化对Mn掺杂GaN的影响。借助EPR,我们发现了两个不同的Mn络合物,尤其是单轴晶体场的大小和方向不同,并且归因于沿着平行于c轴的面外Ga-N键取向的Mn-H络合物以及沿着“面内” Ga-N键方向取向的Mn-H配合物。考虑自洽相关参数U的局部自旋密度近似中的DFT计算可预测Mn-H络合物的面内背键构型和面外键合中心构型最低,总能量几乎相同,与EPR结果非常吻合。该理论充分再现了在不同配合物中与Mn核的超精细相互作用。使用红外吸收和反射测量,我们还观察了面内配置的拉伸模式,并报告了H / D替换和测量温度对LVM的影响。

著录项

  • 来源
    《Physical review》 |2009年第20期|205205.1-205205.10|共10页
  • 作者单位

    Walter Schottky Institut, Technische Universitaet Muenchen, Am Coulombwall 3, 85748 Garching, Germany;

    Institut de Mineralogie et Physique des Milieux Condenses, Universite Pierre et Marie Curie, Campus Boucicaut, 140 rue de Lourmel, 75015 Paris, France Department Physik, Universitaet Paderborn, Warburger Str. 100, 33098 Paderborn, Germany;

    Walter Schottky Institut, Technische Universitaet Muenchen, Am Coulombwall 3, 85748 Garching, Germany;

    Walter Schottky Institut, Technische Universitaet Muenchen, Am Coulombwall 3, 85748 Garching, Germany;

    Walter Schottky Institut, Technische Universitaet Muenchen, Am Coulombwall 3, 85748 Garching, Germany;

    Department Physik, Universitaet Paderborn, Warburger Str. 100, 33098 Paderborn, Germany;

    Walter Schottky Institut, Technische Universitaet Muenchen, Am Coulombwall 3, 85748 Garching, Germany;

    Walter Schottky Institut, Technische Universitaet Muenchen, Am Coulombwall 3, 85748 Garching, Germany;

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  • 正文语种 eng
  • 中图分类
  • 关键词

    magnetic semiconductors; ions and impurities: general; Ⅲ-Ⅴ and Ⅱ-Ⅵ semiconductors; localized modes;

    机译:磁性半导体离子和杂质:一般;Ⅲ-Ⅴ和Ⅱ-Ⅵ族半导体;本地化模式;

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