Effects of Self-Interaction Correction on Compton Profiles of Diamond and Silicon
作者： Yasunori Kubo , Yoshiharu Sakurai , Yoshikazu Tanaka , Tetsuya Nakamura , Hiroshi Kawata
DOI: 10.1143/JPSJ.66.2777
关键词: Electron 、 Electronic band structure 、 Synchrotron radiation 、 Wave function 、 Physics 、 Optics 、 Compton scattering 、 Diamond 、 Silicon 、 Computational physics 、 Local-density approximation
摘要: The full-potential linearized augmented-plane-wave (FLAPW) method is employed to find out effects of introducing the self-interaction correction (SIC) on band structures, electron wavefunctions and Compton profiles both diamond silicon. To examine computed results high-resolution silicon along , directions are measured. In case silicon, it found that theoretical with SIC in better agreement measured when their first derivatives compared. Although much larger diamond, prediction be tested by future profile measurements.
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Yoshikazu Tanaka, Yoshiharu Sakurai, Susumu Nanao, Nobuhiro Shiotani, Masahisa Ito, Nobuhiko Sakai, Hiroshi Kawata, Toshiaki Iwazumi, Momentum Distribution of Valence Electrons in a Single Al-Li-Cu Icosahedral Quasicrystal Journal of the Physical Society of Japan. ,vol. 63, pp. 3349- 3355 ,(1994) , 10.1143/JPSJ.63.3349
Nobuhiko Sakai, Simulation of Compton Double Scatterings of Circularly Polarized γ-Rays by Magnetic Electrons Journal of the Physical Society of Japan. ,vol. 56, pp. 2477- 2485 ,(1987) , 10.1143/JPSJ.56.2477
Masahisa Ito, Yoshiyuki Amemiya, X-ray energy dependence and uniformity of an imaging plate detector Nuclear Instruments & Methods in Physics Research Section A-accelerators Spectrometers Detectors and Associated Equipment. ,vol. 310, pp. 369- 372 ,(1991) , 10.1016/0168-9002(91)91062-Z
U von Barth, L Hedin, A local exchange-correlation potential for the spin polarized case. i Journal of Physics C: Solid State Physics. ,vol. 5, pp. 1629- 1642 ,(1972) , 10.1088/0022-3719/5/13/012
Richard A. Heaton, Joseph G. Harrison, Chun C. Lin, Self-interaction correction for density-functional theory of electronic energy bands of solids Physical Review B. ,vol. 28, pp. 5992- 6007 ,(1983) , 10.1103/PHYSREVB.28.5992
W. A. Reed, P. Eisenberger, Gamma-Ray Compton Profiles of Diamond, Silicon, and Germanium Physical Review B. ,vol. 6, pp. 4596- 4604 ,(1972) , 10.1103/PHYSREVB.6.4596
Y. Sakurai, M. Ito, T. Urai, Y. Tanaka, N. Sakai, T. Iwazumi, H. Kawata, M. Ando, N. Shiotani, An x‐ray spectrometer for Compton scattering Review of Scientific Instruments. ,vol. 63, pp. 1190- 1193 ,(1992) , 10.1063/1.1143079
J. P. Perdew, Alex Zunger, Self-interaction correction to density-functional approximations for many-electron systems Physical Review B. ,vol. 23, pp. 5048- 5079 ,(1981) , 10.1103/PHYSREVB.23.5048
P. M. Platzman, N. Tzoar, X-Ray Scattering from an Electron Gas Physical Review. ,vol. 139, pp. 410- 413 ,(1965) , 10.1103/PHYSREV.139.A410
A. Svane, O. Gunnarsson, Transition-metal oxides in the self-interaction-corrected density-functional formalism. Physical Review Letters. ,vol. 65, pp. 1148- 1151 ,(1990) , 10.1103/PHYSREVLETT.65.1148