[10a-N203-1~10] 15.7 結晶評価，不純物・結晶欠陥

[10a-N203-2] 電子波動関数の動径解を用いた共鳴非弾性散乱スペクトルの第一原理分光学計算

〇稲垣 淳¹ (1.淡江大學)

キーワード：第一原理計算、共鳴非弾性散乱

We developed the method to calculate reasonable Coulomb repulsion with Hartree-Fock type radial differential equation. Calculation is conducted by Density Functional Theory (DFT) employing Norm Conserving Pseudo potential (NCP) and expanded on Plane wave basis (PW). After the projection on the symmetry adapted Wannier function (WF) [1], we extract radial part of such calculation results [2]. Yielded radial part solutions are not the function of radial distance dependent but the one of position vector dependent. Slater Integrals derived from these calculations are well defined as first principle and reasonable than those of Cowan code [3], which is manipulated for fitting to experimental results.
We report RIXS spectral calculation results which applied this method for typical strong correlation material, NiO calculated through occupation representation calculation code e.g. Quanty [4].

[1] R. Sakuma, Phys. Rev. B, 87, 235109 (2013)
[2] Private communication with Ferdi Aryasetiawan
[3] R.D. Cowan, The Theory of Atomic Structure and Spectra, University of California Press, Berkeley, 1981
[4] M.W. Haverkort, Euro. Phys. Lett., 108, 57004 (2014)