Electronic structure and optical properties of CdTe rock-salt high pressure phase

2003 ◽  
Vol 235 (2) ◽  
pp. 509-513 ◽  
Author(s):  
H. S. Güder ◽  
S. Gilliland ◽  
J. A. Sans ◽  
A. Segura ◽  
J. González ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Rock Salt ◽  
High Pressure Phase ◽  
Pressure Phase

Novel bimetallic MOF phosphors with an imidazolium cation: structure, phonons, high- pressure phase transitions and optical response

2019 ◽  
Vol 48 (1) ◽  
pp. 242-252 ◽  
Author(s):  
Maciej Ptak ◽  
Bartosz Zarychta ◽  
Dagmara Stefańska ◽  
Aneta Ciupa ◽  
Waldeci Paraguassu
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Phase Transitions ◽  
Optical Response ◽  
High Pressure Phase ◽  
Imidazolium Cation ◽  
Perovskite Type ◽  
Pressure Phase

We report the synthesis, high-pressure phase transitions and optical properties of novel bimetallic perovskite-type MOFs with imidazolium ions.

LEAD-CHALCOGENIDES UNDER PRESSURE: AB-INITIO STUDY

2013 ◽  
Vol 22 ◽  
pp. 612-618 ◽  
Author(s):  
DINESH C. GUPTA ◽  
IDRIS HAMID
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Ab Initio ◽  
Band Gap ◽  
Rock Salt ◽  
High Pressures ◽  
Ambient Pressure ◽  
High Pressure Phase ◽  
Lead Chalcogenides ◽  
Pressure Phase

ab-initio calculations using fully relativistic pseudo-potential have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. The enthalpy calculations show that these materials undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa for PbS, PbSe, PbTe and PbPo, respectively. Present calculations successfully predicted the location of the band gap at L-point of Brillouin zone as well as the value of the band gap in every case at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalized under high pressures. For this purpose, the electronic structure of these materials has also been computed in parent as well as in high pressure phase.

ELECTRONIC AND MAGNETIC STRUCTURE OF THE HIGH PRESSURE PHASE OF Li2CuO2

2011 ◽  
Vol 25 (26) ◽  
pp. 3409-3414 ◽  
Author(s):  
ZHI LI ◽  
JOHN S. TSE ◽  
SHUJIE YOU ◽  
C. Q. JIN ◽  
TOSHIAKI IITAKA
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Finite Temperature ◽  
Monoclinic Phase ◽  
Magnetocrystalline Anisotropy ◽  
Antiferromagnetic Interaction ◽  
High Pressure Phase ◽  
First Principle ◽  
Antiferromagnetic State ◽  
Pressure Phase

The magnetic and electronic structure of monoclinic phase Li 2 CuO 2 under high pressure is studied by first principle with GGA+U calculations. It is shown that the C-type antiferromagnetic state of the ambient structure is maintained in the monoclinic high pressure phase. This is due to the preservation of the ferromagnetic CuO 2 chains in the structure. It is expected that the weak interchain antiferromagnetic interaction can easily disrupt by finite temperature, and the magnetocrystalline anisotropy in this insulator is extremely weak.

Ab Initio Calculation of the System Cr–GaSb: A New High-Pressure Phase Containing Defects

2012 ◽  
Vol 190 ◽  
pp. 35-38
Author(s):  
M.V. Magnitskaya ◽  
E.T. Kulatov ◽  
A.A. Titov ◽  
Y.A. Uspenskii ◽  
E.G. Maksimov ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Ab Initio ◽  
Related Compound ◽  
Density Functional Calculations ◽  
Density Functional ◽  
High Pressure Phase ◽  
X Ray ◽  
Pressure Phase

We report on ab initio density-functional calculations of a novel spintronics-related compound CrGa2Sb2 recently synthesized under high pressure. The effect of Cr deficiency on the electronic, magnetic and optical properties of CrGa2Sb2 is considered. New X-ray structural measurements up to high pressure of 9 GPa are presented.

Yoderite, a new hydrous magnesium iron aluminosilicate from Mautia Hill, Tanganyika

1959 ◽  
Vol 32 (247) ◽  
pp. 282-307 ◽  
Author(s):  
Duncan McKie
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Specific Gravity ◽  
Kinetic Study ◽  
Prussian Blue ◽  
High Pressure Phase ◽  
Major Constituent ◽  
Obtuse Angle ◽  
Exchange Hypothesis ◽  
Pressure Phase

SummaryYoderite occurs as a major constituent in a quartz-kyanite-tale schist, and is a high-pressure phase formed by the reaction Ky + Tc → Yd + Qu. The monoclinic unit-cell, a 8·10 Å., b 5·78 Å., c 7·28 Å., β 106°, space-group P21 or P21m, contains approximately (Mg2·0Ca0·2Fe0·5Al5·3Si4·0O17·6(OH)2·4. The structure appears to be related to that of kyanite, with which the mineral is intergrown; it is not an analogue of staurolite. The three strongest powder lines are 3·50 Å. vvs, 3·03 Å. vs, 2·61 Å. s. Specific gravity 3·39. Subsidiary reflections, similar to those of the intermediate plagioclases, have indices with non-simple fractional values of k. Optical properties are α 1·689 pale Prussian blue, β 1·691 indigo, γ 1·715 light olivegreen, absorption β > α > γ, 2Vγ25°, optic axial plane {010}, γ:[001] ≈ 7° in the obtuse angle β. An interpretation of the colour on the electron-exchange hypothesis Fe2+ ⇌ Fe3+ + e−, is suggested. A kinetic study has been made of the disappearance of the subsidiary reflections in the range 700°C. to 820°C.; further heating to 850°C. produces the metastable appearance of mullite, and at temperatures above 1100°C. the equilibrium anhydrous assemblage indialite + sapphirine appears.

Hybrid functionals and electronic structure of high-pressure phase of CdO

2010 ◽  
Vol 248 (5) ◽  
pp. 1248-1252 ◽  
Author(s):  
K. B. Joshi ◽  
U. Paliwal ◽  
B. K. Sharma
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
High Pressure Phase ◽  
Hybrid Functionals ◽  
Pressure Phase
Sign in / Sign up

Export Citation Format

Share Document