scholarly journals Ab initio based description of the unusual increase of the electric field gradient with temperature at Ti sites in rutile TiO2

2020 ◽  
Vol 102 (17) ◽  
Author(s):  
A. V. Nikolaev ◽  
N. M. Chtchelkatchev ◽  
A. V. Bibikov ◽  
D. A. Salamatin ◽  
A. V. Tsvyashchenko
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Rutile Tio2 ◽  
Unusual Increase

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...

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.

Monitoring LaMnO 3 Jahn–Teller distortion via electric-field gradient ab initio calculations

2019 ◽  
Vol 1 (4) ◽  
pp. 045001
Author(s):  
A M L Lopes ◽  
R C Teixeira ◽  
R P Moreira ◽  
H M Petrilli ◽  
L V C Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Ab Initio Calculations ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Ab initio study of the electric-field-gradient-induced birefringence of a polar molecule: CO

2000 ◽  
Vol 113 (8) ◽  
pp. 3077-3087 ◽  
Author(s):  
Antonio Rizzo ◽  
Sonia Coriani ◽  
Asger Halkier ◽  
Christof Hättig
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Polar Molecule ◽  
Ab Initio Study

Ab initio SCF and CI studies of the electric field gradient in LiH

1990 ◽  
Vol 69 (4) ◽  
pp. 661-670 ◽  
Author(s):  
Shashi P. Karna ◽  
Friedrich Grein
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient
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