scholarly journals Density functional approach to study structural properties and electric field gradients in rare earth materials

2004 ◽  
Vol 349 (1-4) ◽  
pp. 76-83 ◽  
Author(s):  
S.Jalali Asadabadi ◽  
H. Akbarzadeh
Keyword(s):  
Rare Earth ◽  
Electric Field ◽  
Structural Properties ◽  
Density Functional ◽  
Functional Approach ◽  
Electric Field Gradients ◽  
Field Gradients

Effects of non-axial electric field gradients on the ferromagnetic state of amorphous rare-earth alloys

1980 ◽  
Vol 58 (5) ◽  
pp. 629-632 ◽  
Author(s):  
H. Hernandez ◽  
R. Ferrer ◽  
M. J. Zuckermann
Keyword(s):  
Rare Earth ◽  
Electric Field ◽  
Ferromagnetic State ◽  
Rare Earth Alloys ◽  
Electric Field Gradients ◽  
Axial Electric Field ◽  
Ferromagnetic Alloys ◽  
Field Gradients ◽  
Ordered State

We discuss the influence of non-axial electric field gradients on the ordered state of amorphous ferromagnetic alloys containing rare-earth atoms.

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

Electric Field Gradient in Aluminium due to Vacancy and Muon

1992 ◽  
Vol 47 (1-2) ◽  
pp. 45-48
Author(s):  
M. J. Ponnambalam
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Near Neighbour ◽  
Electric Field Gradients ◽  
Functional Theory ◽  
Field Gradients ◽  
Analytic Expression ◽  
Valence Effect ◽  
Good Agreement

AbstractThe electric field gradients (EFG) in aluminium due to a monovacancy and the interstitial muon are evaluated. The valence effect EFG qv is calculated using perturbed electron density δn(r)values obtained from density functional theory in an analytic expression which is valid at all distances from the impurity. The size effect EFG qs is evaluated using a new oscillatory form for the near neighbour (nn) displacements. The numerical values of qs are computed using fractional nn displacements available in the literature. For the total EFG good agreement with experiment is obtained without the use of any parameter.

Electric Field Gradient Calculations of Various Borides

1996 ◽  
Vol 51 (5-6) ◽  
pp. 527-533 ◽  
Author(s):  
K. Schwarz ◽  
H. Ripplinger ◽  
P. Blaha
Keyword(s):  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
The Self ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Charge Density Distribution ◽  
Functional Theory ◽  
Field Gradients ◽  
Self Consistent

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 MB2 (with M = Ti, V, Cr, Zr, Nb, Mo, and Ta), the hexaborides (CaB6, SrB6 and BaB6) and boron carbide which is closely related to α-boron.

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