Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient

2004 ◽  
Vol 70 (15) ◽  
Author(s):  
S. Cottenier ◽  
V. Bellini ◽  
M. Çakmak ◽  
F. Manghi ◽  
M. Rots
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Metal Surfaces ◽  
Hyperfine Interactions ◽  
Fcc Metal

Hyperfine Interaction Induced K-type Doubling in the mmw Spectrum of HS33SH

1995 ◽  
Vol 50 (12) ◽  
pp. 1191-1198 ◽  
Author(s):  
Axel H. Saleck ◽  
Gisbert Winnewisser
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Hyperfine Interactions ◽  
Electric Quadrupole ◽  
Rotational Spectrum ◽  
Hyperfine Parameters ◽  
Gradient Tensor ◽  
Principal Axes ◽  
Good Agreement

Abstract The rotational spectrum of the disulfane isotopomer HS33SH has been recorded and assigned between 70 and 300 GHz. In the analysis, rotational constants and 33S hyperfine parameters are derived, the latter accounting for nuclear electric quadrupole as well as nuclear spin -rotation hyperfine interactions. The quadrupole constants are in qualitative agreement with a published ab-initio calculation. The electric field gradient principal axes are considerably rotated against the principal inertial axes, giving rise to off-diagonal elements in the electric field gradient tensor. In combination with the very small inertial asymmetry of the molecule, this causes the A'-doubling in the lowest rotational levels to be dominated by the hyperfine structure rather than the inertial asymmetry contributions. By diagonalization of the quadrupole tensor, an estimate for the dihedral angle (η≈94°) can be obtained, in good agreement with a previous value.

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...

AlN Nanotubes: A DFT Study of Al-27 and N-14 Electric Field Gradient Tensors

2007 ◽  
Vol 62 (12) ◽  
pp. 711-715 ◽  
Author(s):  
Ahmad Seif ◽  
Mahmoud Mirzaei ◽  
Mehran Aghaie ◽  
Asadollah Boshra
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Basis Sets ◽  
B3lyp Method ◽  
Package Program ◽  
Nqr Parameters

Density functional theory (DFT) calculations were performed to calculate the electric field gradient (EFG) tensors at the sites of aliminium (27Al) and nitrogen (14N) nuclei in an 1 nm of length (6,0) single-walled aliminium nitride nanotube (AlNNT) in three forms of the tubes, i. e. hydrogencapped, aliminium-terminated and nitrogen-terminated as representatives of zigzag AlNNTs. At first, each form was optimized at the level of the Becke3,Lee-Yang-Parr (B3LYP) method, 6-311G∗∗ basis set. After, the EFG tensors were calculated at the level of the B3LYP method, 6-311++G∗∗ and individual gauge for localized orbitals (IGLO-II and IGLO-III) types of basis sets in each of the three optimized forms and were converted to experimentally measurable nuclear quadrupole resonance (NQR) parameters, i. e. quadrupole coupling constant (qcc) and asymmetry parameter (ηQ). The evaluated NQR parameters revealed that the considered model of AlNNT can be divided into four equivalent layers with similar electrostatic properties.With the exception of Al-1, all of the three other Al layers have almost the same properties, however, N layers show significant differences in the magnitudes of the NQR parameters in the length of the nanotube. Furthermore, the evaluated NQR parameters of Al-1 in the Al-terminated form and N-1 in the N-terminated form revealed the different roles of Al (base agent) and of N (acid agent) in AlNNT. All the calculations were carried out using the GAUSSIAN 98 package program.

scholarly journals Continuous Droplet-Actuating Platforms via an Electric Field Gradient: Electrowetting and Liquid Dielectrophoresis

Langmuir ◽  
2021 ◽  
Author(s):  
Iman Frozanpoor ◽  
Michael. D. Cooke ◽  
Vibin Ambukan ◽  
Andrew. J. Gallant ◽  
Claudio Balocco
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Liquid Dielectrophoresis
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