| | 1 | Author
| K. Schwarz, H. Ripplinger, P. Blaha | Requires cookie* | | | Title
| Electric Field Gradient Calculations of Various Borides  | | | | Abstract
| A first-principles method for the computation of electric field gradients (EFG) is illustrated for various borides. It is based on energy band calculations using the full-potential linearized aug-mented plane wave (LAPW) method within density functional theory. From the self-consistent charge density distribution the EFG is obtained without further approximations by numerically solving Poisson's equation. The dependence of the EFG on structure, chemical composition or substitution is demonstrated for the diborides MB 2 (with M = Ti, V, Cr, Zr, Nb, Mo, and Ta), the hexaborides (CaB 6 , SrB 6 and BaB 6) and boron carbide which is closely related to a-boron. | | | |
Reference
| Z. Naturforsch. 51a, 527—533 (1996); received October 10 1995 | | | |
Published
| 1996 | | | |
Keywords
| Band-structure calculations Electric field gradient, Diborides, Hexaborides, Boron carbide | | | |
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| default:Reihe_A/51/ZNA-1996-51a-0527.pdf | | | | Identifier
| ZNA-1996-51a-0527 | | | | Volume
| 51 | |
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