First Principles Hartree-Fock Cluster Study Of Very Dilute Transition Metal And Rare-Earth Ion Systems In Silicon

2008 ◽  
Author(s):  
R. H. Pink ◽  
S. R. Badu ◽  
A. Dubey ◽  
R. H. Scheicher ◽  
J. Jeong ◽  
...  
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
First Principles ◽  
Rare Earth Ion ◽  
Hartree Fock

Mid-IR lasers based on transition metal and rare-earth ion doped crystals

2015 ◽  
Author(s):  
S. Mirov ◽  
V. Fedorov ◽  
D. Martyshkin ◽  
I. Moskalev ◽  
M. Mirov ◽  
...  
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Rare Earth Ion

Structural and Vibrational Properties of Crystals with a Rare-Earth Sublattice: Ab Initio Calculations

2018 ◽  
Vol 271 ◽  
pp. 85-91
Author(s):  
Vladislav P. Petrov ◽  
Vladimir A. Chernyshev ◽  
Anatoly E. Nikiforov
Keyword(s):  
Rare Earth ◽  
Ab Initio ◽  
Density Functional ◽  
Periodic Structures ◽  
X Ray Diffraction ◽  
Rare Earth Ion ◽  
Hartree Fock ◽  
Lcao Approximation ◽  
Local Contribution ◽  
Non Local

We investigated the crystal structure, vibrational and elastic properties of crystals with a rare-earth sublattice related to different structural types at ab initio level of modeling: elpasolite Cs2NaRF6 −> pyrochlore R2Ti2O7 −> ferroborate RFe3(BO3)4, where R is a rare-earth ion or yttrium. The calculations were performed in the framework of a density functional theory using the hybrid functionals containing local and non-local contribution (i.e. Hartree-Fock exchange term) to the exchange energy. We used CRYSTAL program for simulating periodic structures in the MO LCAO approximation. To describe the internal shell of a rare-earth ion up to 4f, we used the nonrelativistic pseudopotential («4f-in-core») that describes the effect of internal electrons on the outer valence shells. The results of the calculations are in good agreement with the available experimental data of IR and Raman experiments, X-ray diffraction analysis for the rows of elpasolites, pyrochlores and ferroborates.

scholarly journals The Crystal Structure of Rare-Earth Impurity Centers R3+ in MeF2: ab initio Calculation

2019 ◽  
Vol 14 (4) ◽  
pp. 91-102
Author(s):  
V. A. Chernyshev ◽  
A. V. Arkhipov
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Ab Initio ◽  
Periodic Structures ◽  
Hybrid Functional ◽  
Rare Earth Ion ◽  
Hartree Fock ◽  
Impurity Centers ◽  
Angular Coordinates ◽  
Impurity Ion

Ab initio calculations of the impurity centers R3+ (R = La – Lu) in CaF2 were carried out. The calculations were performed by using hybrid functional which takes into account both local and nonlocal (at the Hartree – Fock formalism) exchange. The crystal structure of impurity centers was investigated. The distance “rare-earth ion – ligand”, the radial and angular coordinates of the ions at several coordination spheres near to the impurity ion are determined. Calculations were carried out in the program CRYSTAL17, designed to simulate periodic structures within the MO LCAO approach.

Sign in / Sign up

Export Citation Format

Share Document