Takahashi Manabu, Igarashi Jun-Ichi, Semba Taeko
Faculty of Engineering, Gunma University, Kiryu, Gunma 376-8515, Japan.
J Phys Condens Matter. 2009 Feb 11;21(6):064236. doi: 10.1088/0953-8984/21/6/064236. Epub 2009 Jan 20.
We analyze the resonant inelastic x-ray scattering (RIXS) spectra at the Cu and Ni K-edges in La(2)CuO(4) and La(2)NiO(4), respectively. We make use of the Keldysh-Green function formalism, in which the RIXS intensity is described by a product of the incident-photon-dependent factor and the density-density correlation function in the 3d states. The former factor is calculated using the 4p density of states given by an ab initio band structure calculation and the latter using the wavefunctions given by a Hartree-Fock calculation of a multiorbital tight-binding model. The initial state is described within the Hartree-Fock approximation and the electron correlations on charge excitations are treated within the random phase approximation. The calculated RIXS spectra reproduce well several characteristic features in the experiments. Although several groups have interpreted the RIXS peaks as bound excitons, our calculation indicates that they should be interpreted as band-to-band excitations augmented by electron correlations. The difference in RIXS spectra between La(2)CuO(4) and La(2)NiO(4) is explained from this point of view.
我们分别分析了La₂CuO₄和La₂NiO₄中Cu和Ni K边的共振非弹性X射线散射(RIXS)光谱。我们采用凯尔迪什格林函数形式,其中RIXS强度由入射光子相关因子与3d态中的密度 - 密度关联函数的乘积描述。前一个因子使用从头算能带结构计算给出的4p态密度来计算,后一个因子使用多轨道紧束缚模型的哈特里 - 福克计算给出的波函数来计算。初始态在哈特里 - 福克近似下描述,电荷激发上的电子关联在随机相位近似下处理。计算得到的RIXS光谱很好地再现了实验中的几个特征。尽管有几个研究小组将RIXS峰解释为束缚激子,但我们的计算表明它们应被解释为因电子关联而增强的带间激发。从这一观点解释了La₂CuO₄和La₂NiO₄之间RIXS光谱的差异。