First-Principles Calculation of the Electric Field Gradient ofLi3N

1985 ◽  
Vol 54 (11) ◽  
pp. 1192-1195 ◽  
Author(s):  
P. Blaha ◽  
K. Schwarz ◽  
P. Herzig
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
First Principles ◽  
First Principles Calculation

FIRST PRINCIPLES CALCULATION OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF USn3 USING LDA+U METHOD

2005 ◽  
Vol 19 (18) ◽  
pp. 3049-3061 ◽  
Author(s):  
A. POURGHAZI ◽  
Z. NOURBAKHSH
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Local Density Approximation ◽  
Local Density ◽  
Coulomb Repulsion ◽  
First Principles Calculation ◽  
Normal Density ◽  
Density Approximation ◽  
Electronic Band

The actinide compounds exhibit a variety of unusual ground states. These states are dominated by the strong electron-electron correlations that are not included in normal density-functional electronic band-structure calculation with the local density approximation. These correlations are taken into account in the local density approximation +U (LDA+U) method. We have calculated the Coulomb repulsion term U for uranium in USn 3 compound, and investigated the total and partial DOS for USn 3 using LDA+U method. The LDA+U results for USn 3 have been compared with similar results from a ThSn 3 model calculation through which the number of 5f electrons outside the U muffin-tin sphere in USn 3 has been deduced. We have also calculated the electric field gradient (EFG), which may be regarded as a measure of the asymmetry in charge distribution, at the Sn site in USn 3 in LDA , LDA+SO and LDA+SO+U methods, and have shown that the Coulomb repulsion term does not introduce any considerable effect on the electric field gradient at the Sn site.

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