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Results of FLMTO-GGA (full-potential linear muffin-tin orbital -- generalizedgradient approximation) calculations of the band structure and boron electricfield gradients (EFG) for the new medium-T$_c$ superconductor (MTSC), MgB$_2$,and related diborides MB$_2$, 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 theirband structure and particularly to the M-B hybridization. The strong chargeanisotropy at the B site in MgB$_2$ is completely defined by the valenceelectrons - a property which sets MgB$_2$ apart from other diborides. The boronEFG in MgB$_2$ is weakly dependent of applied pressure: the B p electronanisotropy increases with pressure, but it is partly compensated by theincrease of core charge assymetry. The concentration of holes in bonding$\sigma$ bands is found to decrease slightly from 0.067 to 0.062 holes/B undera pressure of 10 GPa. Despite a small decrease of N(E$_F$), the Hopfieldparameter increases with pressure and we believe that the main reason for thereduction under pressure of the superconducting transition temperature, T$_c$,is the strong pressure dependence of phonon frequencies, which is sufficient tocompensate the electronic effects.Comment: 12 pages, 3 figure

physical review. b, condensed matter

Electric field gradients ins-,p-, andd-metal diborides and the effect of pressure on the band structure and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>T</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">MgB</mml:mi></mml:mrow><mml:…

Electric field gradients ins-,p-, andd-metal diborides and the effect of pressure on the band structure andTcinMgB