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Electric Field Gradients In S-, P-, And D-Metal Diborides And The Effect Of Pressure On The Band Structure And TC In Mgb₂, Nadezhda I. Medvedeva, Alexander L. Ivanovskii, Julia E. Medvedeva, Arthur J. Freeman, Dmitrii L. Novikov
Electric Field Gradients In S-, P-, And D-Metal Diborides And The Effect Of Pressure On The Band Structure And TC In Mgb₂, Nadezhda I. Medvedeva, Alexander L. Ivanovskii, Julia E. Medvedeva, Arthur J. Freeman, Dmitrii L. Novikov
Physics Faculty Research & Creative Works
Results of full-potential linear muffin-tin orbital generalized gradient approximation calculations of the band structure and boron electric field gradients (EFG's) for the new medium-Tc superconductor MgB2 and related diborides MB2, M = Be, Al, Sc, Ti, V, Cr, Mo, and Ta are reported. The boron EFG variations are found to be related to specific features of their band structure and particularly to the M-B hybridization. The strong charge anisotropy at the B site in MgB2 is completely defined by the valence electrons - a property which sets MgB2 apart from other diborides. The boron …