Probing theYD3structure by2HNMR electric-field gradients: A comparison with first-principles calculations

2001 ◽  
Vol 64 (21) ◽  
Author(s):  
O. J. Żogał ◽  
W. Wolf ◽  
P. Herzig ◽  
A. H. Vuorimäki ◽  
E. E. Ylinen ◽  
...  
Keyword(s):  
Electric Field ◽  
First Principles ◽  
First Principles Calculations ◽  
Electric Field Gradients ◽  
Field Gradients

Electric field gradients in 2H–NbSe2: 93Nb NMR measurements and first-principles calculations

2020 ◽  
Vol 33 (4) ◽  
pp. 045404
Author(s):  
Zefang Li ◽  
Xuekui Xi ◽  
Jie Chen ◽  
Enke Liu ◽  
Guangheng Wu ◽  
...  
Keyword(s):  
Electric Field ◽  
First Principles ◽  
First Principles Calculations ◽  
Electric Field Gradients ◽  
Field Gradients

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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