High pressure phase determination and electronic properties of lithiumamidoborane

2012 ◽  
Vol 101 (11) ◽  
pp. 111902
Author(s):  
M. Ramzan ◽  
T. Hussain ◽  
R. Ahuja
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
High Pressure Phase ◽  
Phase Determination ◽  
Pressure Phase

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 Theoretical predictions for low-temperature phases, softening of phonons and elastic stiffnesses, and electronic properties of sodium peroxide under high pressure

RSC Advances ◽  
2019 ◽  
Vol 9 (53) ◽  
pp. 30964-30975 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Prutthipong Tsuppayakorn-aek ◽  
Teerachote Pakornchote ◽  
Annop Ektarawong ◽  
Udomsilp Pinsook ◽  
...  
Keyword(s):  
High Pressure ◽  
Low Temperature ◽  
Electronic Properties ◽  
First Principles ◽  
Harmonic Approximation ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Sodium Peroxide ◽  
Theoretical Predictions ◽  
Pressure Phase

High-pressure phase stabilities up to 600 K and the related properties of Na2O2 under pressures up to 300 GPa were investigated using first-principles calculations and the quasi-harmonic approximation.

Sign in / Sign up

Export Citation Format

Share Document