STRUCTURAL AND ELECTRONIC PROPERTIES OF MAGNESIUM DIBORIDE

Şakir Erkoç ()
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Şakir Erkoç: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2003, vol. 14, issue 04, 483-489

Abstract: Structural, electronic, and vibrational properties of magnesium diboride have been investigated by performingab initiocalculation within DFT level considering full MP2 correlation correction through B3LYP exchange-correlation functional. The structural, electronic, and vibrational properties ofMgB2triatom have been calculated in its ground state.

Keywords: Magnesium diboride; DFT calculation; B3LYP exchange-correlation (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1142/S012918310300467X

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