Theoretical analysis of resonant inelastic x-ray scattering spectra in LaMnO 3
Theoretical analysis of resonant inelastic x-ray scattering spectra in LaMnO 3
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LaMnO 3 共振非弹性X射线散射谱的理论分析
DOI：
10.1103/physrevb.78.155111
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发表时间：
2008
影响因子：
3.7
通讯作者：
J. Igarashi
中科院分区：
文献类型：
--
作者：
T. Semba;Manabu Takahashi;J. Igarashi
我们分析了在反铁磁绝缘锰氧化物LaMnO 3的Mn的K边缘的共振非弹性X射线散射（RIXS）谱。我们利用Keldysh型格林函数形式主义，其中RIXS强度由入射光子依赖因子和3d状态中的密度-密度相关函数的乘积描述。我们使用从头算能带结构计算给出的4p态密度来计算前一个因子，使用多轨道紧束缚模型来计算后一个因子。在Hartree-Fock近似下计算了模型哈密顿量的基态。相关效应的随机相位近似（RPA）内处理。我们获得了能量损失2-15 eV的宽范围内的RIXS强度。RPA相关的光谱形状强烈修改，表现出良好的协议与实验。入射光子能量的依赖关系也符合实验。目前的机制，RIXS光谱产生的带到带的跃迁，以屏幕的核心空穴的潜力是完全不同的轨道图片先前提出的，使全面理解的RIXS光谱。
We analyze the resonant inelastic x-ray scattering (RIXS) spectra at the K edge of Mn in the antiferromagnetic insulating manganite LaMnO3. We make use of the Keldysh-type Green-function formalism, in which the RIXS intensity is described by a product of an incident-photon-dependent factor and a density-density correlation function in the 3d states. We calculate the former factor using the 4p density of states given by an ab initio band structure calculation and the latter using a multi-orbital tight-binding model. The ground state of the model Hamiltonian is evaluated within the Hartree-Fock approximation. Correlation effects are treated within the random phase approximation (RPA). We obtain the RIXS intensity in a wide range of energy-loss 2-15 eV. The spectral shape is strongly modified by the RPA correlation, showing good agreement with the experiments. The incident-photon-energy dependence also agrees well with the experiments. The present mechanism that the RIXS spectra arise from band-to-band transitions to screen the core-hole potential is quite different from the orbiton picture previously proposed, enabling a comprehensive understanding of the RIXS spectra.
La2CuO4 的入射光子能量和偏振相关共振非弹性 X 射线散射分析
DOI：
--
发表时间：
2007
期刊：
Journal of the Physical Society of Japan 77
影响因子：
--
作者：
M.;Takahashi
通讯作者：
Takahashi