scholarly journals Ab initio model potential embedded cluster calculations including lattice relaxation and polarization: Local distortions on Mn2+‐doped CaF2

1995 ◽  
Vol 102 (13) ◽  
pp. 5368-5376 ◽  
Author(s):  
José Luis Pascual ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Lattice Relaxation ◽  
Model Potential ◽  
Cluster Calculations ◽  
Local Distortions

scholarly journals A Complete Ab Initio View of Orbach and Raman Spin–Lattice Relaxation in a Dysprosium Coordination Compound

2021 ◽  
Author(s):  
Matteo Briganti ◽  
Fabio Santanni ◽  
Lorenzo Tesi ◽  
Federico Totti ◽  
Roberta Sessoli ◽  
...  
Keyword(s):  
Ab Initio ◽  
Coordination Compound ◽  
Lattice Relaxation ◽  
Spin Lattice Relaxation ◽  
Spin Lattice

Nuclear Magnetic Resonance Studies of δ-Stabilized Plutonium

2003 ◽  
Vol 802 ◽  
Author(s):  
N. J. Curro ◽  
L. Morales
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Low Frequency ◽  
Lattice Relaxation ◽  
Spin Fluctuations ◽  
Spin Lattice Relaxation ◽  
Cubic Symmetry ◽  
Magnetic Resonance Studies ◽  
Local Distortions ◽  
Nuclear Magnetic

Nuclear Magnetic Resonance studies of Ga stabilized δ-Pu reveal detailed information about the local distortions surrounding the Ga impurities as well as provides information about the local spin fluctuations experienced by the Ga nuclei. The Ga NMR spectrum is inhomogeneously broadened by a distribution of local electric field gradients (EFGs), which indicates that the Ga experiences local distortions from cubic symmetry. The Knight shift and spin lattice relaxation rate indicate that the Ga is dominantly coupled to the Fermi surface via core polarization, and is inconsistent with magnetic order or low frequency spin correlations.

Boron Segregation on the ${\rm Si}(111)\sqrt{3} \times \sqrt{3}{\rm R}30^\circ$ Surface

2003 ◽  
Vol 10 (02n03) ◽  
pp. 201-205 ◽  
Author(s):  
Hongqing Shi ◽  
M. W. Radny ◽  
P. V. Smith
Keyword(s):  
Plane Wave ◽  
Ab Initio ◽  
Density Functional ◽  
Strong Support ◽  
Am1 Calculations ◽  
Segregation Energy ◽  
Additional Information ◽  
Boron Segregation ◽  
Cluster Calculations ◽  
Functional Code

In this paper we report the results of calculations of the energies associated with the segregation of boron on the [Formula: see text] surface. These calculations have been carried out using the plane wave pseudopotential density functional code fhi98md in a periodic slab formalism. The segregation energy is predicted to be -0.77 eV. This prediction is intermediate between the "experimentally determined" values of -0.33 eV and -0.48 eV, and the values of -1.83 eV and -2.10 eV determined from AM1 cluster calculations. Additional information has been obtained by performing ab initio density functional cluster calculations using the Gaussian98 code. These latter results indicate that the AM1 calculations significantly overestimate the segregation energy of boron on the [Formula: see text] surface. They also provide strong support for the fhi98md calculations.

Quantum Mechanical Cluster Calculations of Solids: The ab initio Perturbed Ion Method

1992 ◽  
pp. 605-618 ◽  
Author(s):  
V. Luaña ◽  
M. Flórez ◽  
E. Francisco ◽  
A. M. Pendás ◽  
J. M. Recio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Cluster Calculations

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential
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