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1
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Structural properties of silver iodide and copper iodide

100%
Baghmar D., Gaur N., Gupta D., Singh S.
Open Physics
|
2008
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vol. 6
|
issue 3
445-449
EN
The structural changes within the Silver iodide (AgI) and Copper iodide (CuI) induced by pressure have been investigated using an effective interaction potential. CuI and AgI in their parent zinc blende (ZnS) to rock salt (NaCl) through an intermediate structure have been reported. The calculated values for the phase transition pressures and associate volume collapses are generally in good agreement with measured data.
2
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Phase transition and high pressure behavior of Zirconium and Niobium carbides

100%
Singh A., Aynyas M., Sanyal S.
Open Physics
|
2009
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vol. 7
|
issue 1
102-107
EN
We have predicted the phase transition pressure (PT)and high pressure behavior of Zirconium and Niobium carbide (ZrC, NbC). The high pressure structural phase transitions in ZrC and NbC has been studied by using a two body inter-ionic potential model, which includes the Coulomb screening effect, due to the semi-metallic nature of these compounds. These transition metal carbides have been found to undergo NaCl (B1) to CsCl (B2)-type structural phase transition, at high pressure like other binary systems. We predict such structural transformation in ZrC and NbC at a pressure of 98GPa and 85GPa respectively. We have also predicted second order elastic constant and bulk modulus. The present theoretical work has been compared with the corresponding experimental data and prediction of LAPW and GGA and LDA theories.
3
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Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

100%
Nazir G., Tariq S., Afaq A., Mahmood Q., Saad S., Mahmood A., Tariq S.
Acta Physica Polonica A
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2018
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vol. 133
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issue 1
105-113
EN
In this article, density functional theory has been used to investigate the structural and optoelectronic properties of PbZrO₃ (PZO) under pressure from 0 to 350 GPa. In order to achieve ground state structural stability, generalized gradient approximations has been utilized. By studying electronic properties, indirect band-gap nature of PZO appears to change at 15 GPa to direct band-gap. Optical analysis include under pressure responses of real and imaginary parts of dielectric function, optical conductivity, optical absorption coefficient, energy loss function, refractive index, reflectivity and extinction coefficient. Most of the results have been found to be consistent with literature. Study reveals that static dielectric constant and band-gap are in accordance with the Penn model which validates our computed results. Moreover, static dielectric constant and static refractive index directly increases with pressure. Material preserves its positive value of refractive index at all pressures and therefore, it is not a negative index metamaterial. Plasma frequency increases directly with pressure that destabilize the under study material. Our results could be very useful for developing novel optoelectronic devices based on PZO suitable to work under extreme conditions.
4
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Structural and Electronic Properties of the BN, BP and BAs in the Different Phases of Zinc-Blende, NaCl and CsCl

75%
Bencherif K., Yakoubi A., Mebtouche H.
Acta Physica Polonica A
|
2017
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vol. 131
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issue 2
209-212
EN
In this work we used the first ab initio calculations to study the stability of the binary alloys BN, BP and BAs and their behavior in the different phases of zinc-blende, Nacl and CsCl. The full potential linearized augmented plane wave method was employed within density functional theory. Our results show the difference in the calculated structural properties and the band structure is obtained for the zinc-blende structure. We have investigated the lattice parameters and band gap energies. We also give the valence charge density at a high pressure and the analysis of the density of states.
5
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Acoustic Nonlinearity Parameter B/A, Internal Pressure,and Acoustic Impedance Determined at Pressures up to 100 MPafor 1-Ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide

75%
Zorębski E., Zorębski M., Dzida M.
Archives of Acoustics
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2016
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vol. 41
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issue 1
6
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Volume Density and Longitudinal Wave Velocity Changes of the Ciężkowice and Krosno Flysch Sandstones Under High Pressure and Temperature in the Triaxial Test Condition

71%
Pinińska J., Dziedzic A., Pinińska J., Dziedzic A.
Archives of Civil Engineering
|
2011
|
issue 1
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