Ab initio calculation of electronic structure and electric field gradient in Pu3Sn and PuSn3

2005 ◽  
Vol 358 (1-4) ◽  
pp. 247-255 ◽  
Author(s):  
S.M. Baizaee ◽  
A. Pourghazi
Keyword(s):  
Electronic Structure ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Ab Initio Calculation

The ab initio Calculation of Electric Field Gradient at the Site of P Impurity in α-Al 3 O 2

2012 ◽  
Vol 29 (9) ◽  
pp. 092102
Author(s):  
Qiao-Li Zhang ◽  
Da-Qing Yuan ◽  
Huan-Qiao Zhang ◽  
Ping Fan ◽  
Yi Zuo ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Ab Initio Calculation

The Intramolecular Electric Field Gradient at the 14N-Nucleus in Monofluoroacetonitrile and an Improved Partial r0-Structure of the Molecule

1988 ◽  
Vol 43 (7) ◽  
pp. 651-656 ◽  
Author(s):  
M. Andolfatto ◽  
H. Krause ◽  
D. H. Sutter ◽  
M. H. Palmer
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Excellent Agreement ◽  
Ab Initio Calculation ◽  
Structural Information ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Hyperfine Splittings

Abstract The 14N quadrupole coupling tensor in CH2FCN and CD2FCN was determined from the hyperfine splittings of low J rotational transitions to give indirect structural information on the geometry of the CCN chain.The CCN chain turns out to be slightly bent (2° away from F), in excellent agreement with the result of an earlier ab initio calculation.

Ab initio calculation of electric field gradient and magnetic hyperfine field in Fe-doped SnO2

2015 ◽  
Vol 231 (1-3) ◽  
pp. 101-106
Author(s):  
Qiaoli Zhang ◽  
Daqing Yuan ◽  
Ping Fan ◽  
Yi Zuo ◽  
Yongnan Zheng ◽  
...  
Keyword(s):  
Electric Field ◽  
Hyperfine Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Ab Initio Calculation ◽  
Magnetic Hyperfine Field ◽  
Magnetic Hyperfine

Ab initio calculation of electric-field-gradient tensors of forsterite

1996 ◽  
Vol 81 (5-6) ◽  
pp. 545-549 ◽  
Author(s):  
Bjoern Winkler ◽  
Peter Blaha ◽  
Karlheinz Schwarz
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Ab Initio Calculation

Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

2021 ◽  
Author(s):  
Samuel Silva dos Santos ◽  
Michel L. Marcondes ◽  
Ivan P. Miranda ◽  
Pedro Rocha-Rodrigues ◽  
Lucy Vitória Credidio Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Electric Polarization ◽  
Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

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