scholarly journals First-principles study on Jahn-Teller effect in Cr monolayer film

2018 ◽  
Vol 67 (23) ◽  
pp. 237301
Author(s):  
Zhang Wei ◽  
Chen Kai-Bin ◽  
Chen Zhen-Dong
Keyword(s):  
First Principles ◽  
Teller Effect ◽  
Monolayer Film ◽  
First Principles Study ◽  
Jahn Teller ◽  
Jahn Teller Effect

Jahn-Teller effect in the phonon properties of defective SrTiO3from first principles

2012 ◽  
Vol 85 (17) ◽  
Author(s):  
Robert Evarestov ◽  
Evgeny Blokhin ◽  
Denis Gryaznov ◽  
Eugene A. Kotomin ◽  
Rotraut Merkle ◽  
...  
Keyword(s):  
First Principles ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Phonon Properties

scholarly journals First-Principles Study of Structure and Magnetism in Copper(II)-Containing Hybrid Perovskites

Crystals ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1129
Author(s):  
João N. Gonçalves ◽  
Anthony E. Phillips ◽  
Wei Li ◽  
Alessandro Stroppa
Keyword(s):  
First Principles ◽  
The Other ◽  
High Symmetry ◽  
Two Dimensional ◽  
Imidazolium Cation ◽  
One Dimensional ◽  
First Principles Study ◽  
Antiferromagnetic Ordering ◽  
Jahn Teller ◽  
Jahn Teller Effect

We report a first-principles study of hybrid organic–inorganic perovskites with formula [A]Cu(H2POO)3 (A = triazolium (Trz) and guanidinium (Gua), and H2POO− = hypophosphite), and [HIm]Cu(HCO2)3 (HIm = imidazolium cation, HCO2− = formate). The triazolium hypophosphite and the formate have been suggested as possible ferroelectrics. We study the fully relaxed structures with different magnetic orderings and possible phonon instabilities. For the [Trz]Cu hypophosphite, the Trz cation is shown to induce large octahedral distortions due to the Jahn-Teller effect, with Cu-O long-bond ordering along two perpendicular directions, which is correlated with antiferromagnetic ordering and strongly one-dimensional. We find that the structure is dynamically stable with respect to zone-center distortions, but instabilities appear along high symmetry lines in the Brillouin zone. On the other hand, for the [HIm]Cu formate, large octahedral distortions are found, with large Cu-O bonds present in half of the octahedra, in this case along a single direction, and correspondingly, the magnetism is almost two-dimensional.

EPR of Cu2+-doped Cs2CO3and CsHCO3: evidence of the Jahn–Teller effect

2009 ◽  
Vol 164 (2) ◽  
pp. 132-137
Author(s):  
Fevzi Köksal ◽  
Dilek Demir ◽  
Rahmi Köseoğlu
Keyword(s):  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

Jahn-Teller effect and EPR of CrO3−4 centres in x-irradiated 3CdSO4 · 8H2O crystals

1994 ◽  
Vol 55 (8) ◽  
pp. 727-735 ◽  
Author(s):  
M. Salagram ◽  
T.S.N. Murthy ◽  
K. Madhukar ◽  
C.S. Sunandana
Keyword(s):  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

Cooperative Jahn-Teller effect in NdMn1-xFexO3+δ (0 ≤ x ≤ 0.2)

2020 ◽  
pp. 157612
Author(s):  
Matúš Mihalik ◽  
Kornel Csach ◽  
Viktor Kavečanský ◽  
Marián Mihalik
Keyword(s):  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect
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