Theoretical Investigation on Occurrence of Unconventional Superconductivity in Mg(1-x)TxB2 Compounds

The structural, bonding, magnetic, electronic, elastic and thermoelectric nature of superconducting material namely MgB2, with hexagonal structure (space group is 191) are studied by first principle calculation.  The optimized lattice parameters of MgB2 are a=b=3.084289 Ǻ and c= 3.51527 Ǻ  and the electron phonon coupling constant (λ), Debye temperature, critical temperature, Seebeck coefficient, electrical resistivity and the elastic constants (C11, C12, C13, C33, C55) are calculated and agreed well with available outcome. To predict other possible superconducting materials belong to MgB2 family, Mg is further doped with transition element Titanium (Ti) and analyzed. Copyright © VBRI Press.