Electric field gradients, isomer shifts and hyperfine fields from band structure calculations in NiI2

1995 ◽  
Vol 95 (1) ◽  
pp. 257-263 ◽  
Author(s):  
P. Blaha ◽  
P. Dufek ◽  
K. Schwarz
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Hyperfine Fields ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Band Structure Calculations ◽  
Structure Calculations

Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution

1992 ◽  
Vol 47 (1-2) ◽  
pp. 197-202 ◽  
Author(s):  
Karlheinz Schwarz ◽  
Peter Blaha
Keyword(s):  
Electric Field ◽  
Electronic Charge ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Electronic Charge Density ◽  
Polarization Effects ◽  
Field Gradients ◽  
Band Structure Calculations ◽  
Flapw Method ◽  
Structure Calculations

AbstractA first principles method for the computation of electric field gradients (EFGs) is illustrated for various solids. This scheme is based on self-consistent energy band-structure calculations by the full potential linearized augmented plan wave (FLAPW) method which provides the electronic charge density including all polarization effects. By numerically solving Poisson's equation we obtain the Coulomb potential in a form which allows to compute the EFG directly. Our method is demonstrated for insulators (Cu2O), metals (hcp-Zn), supercondutors (YBa2Cu3O7 ) and molecular crystals (Cl2, Br2 , I2).

Rare earth borocarbides: Electronic structure calculations and electric field gradients

2000 ◽  
Vol 62 (10) ◽  
pp. 6774-6785 ◽  
Author(s):  
M. Diviš ◽  
K. Schwarz ◽  
P. Blaha ◽  
G. Hilscher ◽  
H. Michor ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Electric Field ◽  
Electronic Structure Calculations ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Structure Calculations

The Breathing Mode of BaBiO3: Electric Field Gradient and Total Energy Calculations

1994 ◽  
Vol 49 (1-2) ◽  
pp. 129-132 ◽  
Author(s):  
P. Blaha ◽  
K. Schwarz ◽  
P. Dufek ◽  
G. Vielsack ◽  
W. Weber
Keyword(s):  
Electric Field ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Augmented Plane Wave ◽  
Breathing Mode ◽  
Field Gradients ◽  
Total Energies ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations ◽  
Oxygen Site

Abstract We present ab initio full-potential linearized augmented plane wave (LAPW) band structure calculations for BaBiO3. We focus on total energies and electric field gradients at the oxygen site and present results for the breathing mode in the experimentally observed cubic and monoclinic structures of doped and undoped Ba1-xKxBiO3.

Sign in / Sign up

Export Citation Format

Share Document