Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+Defects in NaCl as Case Study-Reference-Cited by-同舟云学术

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Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+Defects in NaCl as Case Study

Published:2011-03-10 Issue:9 Volume:115 Page:1721-1733
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Sakhabutdinova N.,Van Yperen-De Deyne A.,Pauwels E.,Van Speybroeck V.,Vrielinck H.,Callens F.,Waroquier M.

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp109517g

Cited by 11 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Defect Structures, Electronic Properties, UV-Vis, and EPR Parameters for Rh2+Centers in LiD: A DFT Study;physica status solidi (b);2018-04-16

2. DFT calculations of the defect structures, electronic structures, and EPR parameters for three Rh2+centers in AgCl;Magnetic Resonance in Chemistry;2017-12-21

3. Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr3+ in MgO Bounded to a ⟨100⟩ or ⟨110⟩ Mg2+ Vacancy;The Journal of Physical Chemistry A;2013-11-13

4. Origin of Small Barriers in Jahn–Teller Systems: Quantifying the Role of 3d–4s Hybridization in the Model System NaCl:Ni+;Inorganic Chemistry;2013-07-29

5. Defect models of two tetragonal Ce3+ centers T1 and T2 in Ce3+-doped cubic fluorperovskites KMgF3 and BaLiF3;Journal of Alloys and Compounds;2013-02

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