Structural and electronic properties of magnesium diboride

摘要

Structural, electronic, and vibrational properties of magnesium diboride have been investigated by performing ab initio calculation within DFT level considering full MP2 correlation correction through B3LYP exchange-correlation functional. The structural, electronic, and vibrational properties of MgB2 triatom have been calculated in its ground state. [References: 12]