Theoretical prediction of ELNES/XANES an
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Teruyasu Mizoguchi; Isao Tanaka; Masahiro Kunisu; Masato Yoshiya; Hirohiko Adach
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Article
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2003
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Elsevier Science
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English
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The first principles calculations of ELNES/XANES of AlN polytypes were carried out by the first-principles OLCAO method using large supercells composed of more than 100 atoms. It can quantitatively reproduce the experimental spectra from wurtzite AlN using a 108-atoms supercell. ELNES from rock-salt