Theory of Electric Field Gradient Due to a Point Defect in a Cubic Metal

With use of perturbed electron density, calculated self-consistently in the density-functional theory, and a new form for the strain tensor, quantitative agreement has been achieved for the first time with experiment for the electric field gradient and asymmetry parameter at various near-neighbor sites in Al containing vacancies. The implication of this theory in understanding lattice displacement around a point defect is discussed.