Crystal Fields and the Effective-Point-Charge Model in the Rare-Earth Pnictides

1973 ◽  
Vol 8 (12) ◽  
pp. 5345-5347 ◽  
Author(s):  
R. J. Birgeneau ◽  
E. Bucher ◽  
J. P. Maita ◽  
L. Passell ◽  
K. C. Turberfield
Keyword(s):  
Rare Earth ◽  
Point Charge ◽  
Point Charge Model ◽  
Crystal Fields ◽  
Charge Model ◽  
The Rare Earth

scholarly journals PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians

2021 ◽  
Vol 54 (1) ◽  
pp. 356-362
Author(s):  
A. Scheie
Keyword(s):  
Experimental Data ◽  
Rare Earth ◽  
Electric Field ◽  
Software Package ◽  
Point Charge ◽  
Rare Earth Ion ◽  
Point Charge Model ◽  
Crystal Electric Field ◽  
Charge Model ◽  
Calculation Analysis

PyCrystalField is a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian ab initio from a point charge model for any transition or rare earth ion in either the J basis or the LS basis, perform symmetry analysis to identify nonzero CEF parameters, calculate the energy spectrum and observables such as neutron spectrum and magnetization, and fit CEF Hamiltonians to any experimental data. The theory, implementation and examples of its use are discussed.

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model

Die paramagnetische Elektronenresonanz (EPR) des Europiums (Eu2+) in Cadmiumfluorid

1968 ◽  
Vol 23 (12) ◽  
pp. 1980-1987 ◽  
Author(s):  
H. J. Gläser ◽  
D. Geist
Keyword(s):  
Point Charge ◽  
Inhomogeneous Broadening ◽  
Epr Spectrum ◽  
Point Charge Model ◽  
Charge Model ◽  
Epr Parameters ◽  
The Eu

The EPR-parameters of Eu2+ substituted for Cd2+ in CdF2 have been measured at 300, 77 and 1,5°K. They are summarized in Table 1. The EPR spectrum is that of an S-state-ion in a cubic environment. As with Eu2+ inCaF2, SrF2 or BaF2 there is in CdF2 a superhyperfine (SHF) -interaction between the Eu2+- and F–-ions, which results mostly in an inhomogeneous broadening of the lines but sometimes in CdF2 in a splitting. There are some indications that the point charge model is not fully correct and that a slight deviation from the cubic environment does exist.

Point Charge Model (PCM)

2000 ◽  
pp. 53-63
Author(s):  
Jacek Mulak ◽  
Zbigneiew Gajek
Keyword(s):  
Point Charge ◽  
Point Charge Model ◽  
Charge Model

Semiempirical Calculations of Valence Force Constants in C2X4, C3X4 and C4X4 Compounds

1981 ◽  
Vol 36 (7) ◽  
pp. 759-762 ◽  
Author(s):  
G. Díaz Fleming ◽  
W. Kosmus ◽  
K. Kalcher
Keyword(s):  
Point Charge ◽  
Electron Distribution ◽  
Force Constants ◽  
Semiempirical Calculations ◽  
Point Charge Model ◽  
Valence Force ◽  
Charge Model ◽  
Static Electron

Abstract e m ie m p iric a l C a lc u la tio n s o f V a le n c e F o rc e C o n s ta n ts in C 2X 4 , C3X4 a n d C 4X 4 C o m p o u n d s Valence force constants were calculated for C2X4, C3X4 and C4X4 (X = H, F, Cl, Br) with a point charge model using CNDO data. The magnitude of the valence force constants is discussed in terms of the polarization of the static electron distribution.

Polarizable point‐charge model for water: Results under normal and extreme conditions

1996 ◽  
Vol 105 (11) ◽  
pp. 4742-4750 ◽  
Author(s):  
Igor M. Svishchev ◽  
Peter G. Kusalik ◽  
Jian Wang ◽  
Russel J. Boyd
Keyword(s):  
Point Charge ◽  
Extreme Conditions ◽  
Point Charge Model ◽  
Charge Model
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