Jahn-Teller analysis of the electronic properties of the endohedral clusters M@Al12 (M = B, Al, Ga) and their anions

2012 ◽  
Author(s):  
J. J. Castro ◽  
J. R. Soto ◽  
B. Molina ◽  
Agustín Conde-Gallardo ◽  
Eloy Ayón-Beato ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Jahn Teller ◽  
Endohedral Clusters

Pressure-induced suppression of Jahn–Teller distortions and enhanced electronic properties in high-entropy oxide (Mg0.2Ni0.2Co0.2Zn0.2Cu0.2)O

2021 ◽  
Vol 119 (15) ◽  
pp. 151901
Author(s):  
Jiejuan Yan ◽  
Lingkong Zhang ◽  
Junxiu Liu ◽  
Nana Li ◽  
Nobumichi Tamura ◽  
...  
Keyword(s):  
Electronic Properties ◽  
High Entropy ◽  
Jahn Teller

scholarly journals Structural correlations in $Cs_2CuCl_4$: Pressure dependence of electronic structures

2019 ◽  
Vol 11 ◽  
pp. 110004
Author(s):  
Enrique Jara ◽  
Jose Antonio Barreda-Argüeso ◽  
Jesus Antonio González ◽  
Rafael Valiente ◽  
Fernando Rodriguez
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Structural Information ◽  
Charge Transfer Band ◽  
Complete Characterization ◽  
High Pressure Phase ◽  
Optical Absorption Spectroscopy ◽  
Band Shift ◽  
Jahn Teller ◽  
Pressure Phase

We have investigated the crystal structure of $Cs_2CuCl_4$ in the 0-20 GPa range as a function of pressure and how pressure affects its electronic properties by means of optical absorption spectroscopy. In particular, we focused on the electronic properties in the low-pressure Pnma phase, which are mainly related to the tetrahedral $CuCl_4^{2-}$ units distorted by the Jahn-Teller effect. This study provides a complete characterization of the electronic structure of $Cs_2CuCl_4$ in the Pmna phase as a function of the cell volume and the $Cu-Cl$ bond length, $R_{Cu-Cl}$. Interestingly, the opposite shift of the charge-transfer band-gap and the $Cu^{2+}$ d-d crystal-field band shift with pressure are responsible for the strong piezochromism of $Cs_2CuCl_4$. We have also explored the high-pressure structure of $Cs_2CuCl_4$ above 4.9 GPa yielding structural transformations that are probably associated with a change of coordination around $Cu^{2+}$. Since the high-pressure phase appears largely amorphized, any structural information from X-ray diffraction is ruled out. We use electronic probes to get structural information of the high-pressure phase. Edited by: A. Goñi, A. Cantarero, J. S. Reparaz

scholarly journals Replacement of Cobalt in Lithium-Rich Layered Oxides by n-Doping: A DFT Study

2021 ◽  
Vol 11 (22) ◽  
pp. 10545
Author(s):  
Mariarosaria Tuccillo ◽  
Lorenzo Mei ◽  
Oriele Palumbo ◽  
Ana Belén Muñoz-García ◽  
Michele Pavone ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Structural Integrity ◽  
Density Functional Theory Calculations ◽  
Random Structure ◽  
Layered Oxides ◽  
Cobalt Removal ◽  
Jahn Teller ◽  
N Doping ◽  
The Impact

The replacement of cobalt in the lattice of lithium-rich layered oxides (LRLO) is mandatory to improve their environmental benignity and reduce costs. In this study, we analyze the impact of the cobalt removal from the trigonal LRLO lattice on the structural, thermodynamic, and electronic properties of this material through density functional theory calculations. To mimic disorder in the transition metal layers, we exploited the special quasi-random structure approach on selected supercells. The cobalt removal was modeled by the simultaneous substitution with Mn/Ni, thus leading to a p-doping in the lattice. Our results show that cobalt removal induces (a) larger cell volumes, originating from expanded distances among stacked planes; (b) a parallel increase of the layer buckling; (c) an increase of the electronic disorder and of the concentration of Jahn–Teller defects; and (d) an increase of the thermodynamic stability of the phase. Overall p-doping appears as a balanced strategy to remove cobalt from LRLO without massively deteriorating the structural integrity and the electronic properties of LRLO.

Structure and the electronic properties of a Jahn-Teller distorted tetrahedral nickel(II) complex with sulfur ligands

1993 ◽  
Vol 32 (11) ◽  
pp. 2483-2490 ◽  
Author(s):  
Andreas Wilk ◽  
Michael A. Hitchman ◽  
Werner Massa ◽  
Dirk Reinen
Keyword(s):  
Electronic Properties ◽  
Jahn Teller

Electronic Properties of Endohedral Clusters of Group 14

2016 ◽  
pp. 181-197 ◽  
Author(s):  
Vaida Arcisauskaite ◽  
Xiao Jin ◽  
José M. Goicoechea ◽  
John E. McGrady
Keyword(s):  
Electronic Properties ◽  
Group 14 ◽  
Endohedral Clusters

scholarly journals Jahn–Teller distortions in (Co1–xCux)Cr2O4 (x = 0.5, 0.25) nanoparticles: Structural, magnetic and electronic properties

AIP Advances ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 025113
Author(s):  
P. Mohanty ◽  
C. J. Sheppard ◽  
B. P. Doyle ◽  
E. Carleschi ◽  
A. R. E. Prinsloo
Keyword(s):  
Electronic Properties ◽  
Jahn Teller

Structural properties of GaAs/InGaAs/GaAs (001) and InGaAs/GaAs (001) heterostructures and correlation with electronic properties

1990 ◽  
Vol 48 (4) ◽  
pp. 602-603
Author(s):  
J.M. Bonar ◽  
R. Hull ◽  
R. Malik ◽  
R. Ryan ◽  
J.F. Walker
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Gaas Substrate ◽  
Critical Thickness ◽  
Lattice Mismatch ◽  
Band Offset ◽  
Misfit Dislocations ◽  
Gaas Substrates ◽  
Gaas Structure ◽  
Low X

In this study we have examined a series of strained heteropeitaxial GaAs/InGaAs/GaAs and InGaAs/GaAs structures, both on (001) GaAs substrates. These heterostructures are potentially very interesting from a device standpoint because of improved band gap properties (InAs has a much smaller band gap than GaAs so there is a large band offset at the InGaAs/GaAs interface), and because of the much higher mobility of InAs. However, there is a 7.2% lattice mismatch between InAs and GaAs, so an InxGa1-xAs layer in a GaAs structure with even relatively low x will have a large amount of strain, and misfit dislocations are expected to form above some critical thickness. We attempt here to correlate the effect of misfit dislocations on the electronic properties of this material.The samples we examined consisted of 200Å InxGa1-xAs layered in a hetero-junction bipolar transistor (HBT) structure (InxGa1-xAs on top of a (001) GaAs buffer, followed by more GaAs, then a layer of AlGaAs and a GaAs cap), and a series consisting of a 200Å layer of InxGa1-xAs on a (001) GaAs substrate.

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