Takayuki Osogami, T. Imamichi, et al.
IBM J. Res. Dev
We theoretically study polarization and momentum-transfer dependence in Cu 4pσ-1s resonant X-ray emission spectra (RXES) of Nd2CuO4 with exact diagonalization techniques, developing our previous report [T. Idé and A. Kotani, J. Phys. Soc. Jpn. 68 (3999) 3100]. We explain the experimental polarization and angular dependence of a charge-transfer excitation about 5.7 eV above the ground state. Comparing results calculated with single- and multi-Cu models, we confirm the essential contribution of the nonlocal screening effect in Cu 4pσ-1s RXES, together with the configuration dependence of d-p hybridization. We predict considerable dependence of a CT excitation at about 2 eV on momentum transfer along the CuO2 planes, and the 5.7 eV excitation has less dependence.
Takayuki Osogami, T. Imamichi, et al.
IBM J. Res. Dev
Tsuyoshi Idé, Koji Tsuda
SDM 2007
Ea-Ee Jan, Kuan-Yu Chen, et al.
ESAIR 2014
Shohei Hido, Shoko Suzuki, et al.
Journal of Information Processing