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Theoretical study of $$L$$-edge resonant inelastic X-ray Scattering in La$$_2$$CuO$$_4$$ on the basis of detailed electronic band structure

詳細な電子バンド構造に基づくLa$$_2$$CuO$$_4$$のL吸収端共鳴非弾性X線散乱の理論研究

野村 拓司

Nomura, Takuji

銅酸化物高温超伝導体の典型的な親物質であるLa$$_2$$CuO$$_4$$の銅$$L_3$$吸収端における共鳴非弾性X線散乱(RIXS)を、詳細な電子バンド構造に基づいて理論的に研究する。第一原理電子構造から導出された最局在ワニエ軌道を用いて、精密な強束縛模型を構成し、そこに銅d電子のクーロン斥力を考慮する。反強磁性的な基底状態をハートレー-フォック近似で記述し、RIXSの中間状態における電子相関効果を乱雑位相近似(RPA)の範囲で考慮する。計算されたRIXSスペクトルは、低エネルギーのマグノン励起、$$d$$-$$d$$励起、電荷移動励起を含めて、広いエネルギー領域で実験観測されたスペクトルとよく整合する。特に光子の偏光方向依存性の重要性を強調したい。マグノン励起の強度や$$d$$-$$d$$励起のスペクトル構造は入射光子の偏光方向のみならず、放出光子のそれにも強く依存する。

We study theoretically resonant inelastic X-ray scattering (RIXS) at the Cu $$L_3$$-edge in a typical parent compound of high-$$T_c$$ cuprate superconductors La$$_2$$CuO$$_4$$ on the basis of a detailed electronic band structure. We construct a realistic and precise tight-binding model by employing the maximally-localized Wannier functions derived from a first-principles electronic structure calculation, and then take account of the Coulomb repulsion between $$d$$ electrons at each Cu site. The antiferromagnetic ground state is described within the Hartree-Fock approximation, and take account of electron correlations in the intermediate states of RIXS within the random-phase approximation (RPA). Calculated RIXS spectra agree well with the experimentally observed features including low-energy magnon excitation, $$d$$-$$d$$ excitations, and charge-transfer excitations, over a wide excitation-energy range. In particular, we stress the importance of photon polarization dependence: the intensity of magnon excitation and the spectral structure of $$d$$-$$d$$ excitations depend significantly not only on the polarization direction of incident incoming photons but also that of outgoing photons.

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パーセンタイル:32.69

分野:Physics, Multidisciplinary

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