scholarly journals Phase Transition and Metallization of Orpiment by Raman Spectroscopy, Electrical Conductivity and Theoretical Calculation under High Pressure

Materials ◽  
2019 ◽  
Vol 12 (5) ◽  
pp. 784 ◽  
Author(s):  
Kaixiang Liu ◽  
Lidong Dai ◽  
Heping Li ◽  
Haiying Hu ◽  
Linfei Yang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electrical Conductivity ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase ◽  
Theoretical Research ◽  
Continuous Change ◽  
Transmission Electron

The structural, vibrational, and electronic characteristics in orpiment were performed in the diamond anvil cell (DAC), combined with a series of experimental and theoretical research, including Raman spectroscopy, impedance spectroscopy, atomic force microscopy (AFM), high-resolution transmission electron microscopy (HRTEM), and first-principles theoretical calculations. The isostructural phase transition at ~25.0 GPa was manifested as noticeable changes in the compressibility, bond lengths, and slope of the conductivity, as well as in a continuous change in the pressure dependence of the unit cell volume. Furthermore, a pressure-induced metallization occurred at ~42.0 GPa, accompanied by reversible electrical conductivity. We also determined the metallicity of orpiment at 45.0 GPa by first-principles theoretical calculations, and the results were in good agreement with the results of the temperature-dependent conductivity measurements. The HRTEM and AFM images of the recovered sample confirmed that orpiment remains in the crystalline phase with an intact layered structure and available crystal-shaped clusters. These high-pressure behaviors of orpiment present some crucial information on the structural phase transition, metallization, amorphization and superconductivity for the A2B3-type of engineering materials at high pressure.

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

scholarly journals Structural Phase Transition and Metallization of Nanocrystalline Rutile Investigated by High-Pressure Raman Spectroscopy and Electrical Conductivity

Minerals ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 441 ◽  
Author(s):  
Meiling Hong ◽  
Lidong Dai ◽  
Heping Li ◽  
Haiying Hu ◽  
Kaixiang Liu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electrical Conductivity ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Phase Transition ◽  
Electrical Transport ◽  
Structural Phase ◽  
Pressure Coefficient ◽  
Complex Impedance ◽  
Atmospheric Condition

We investigate the structural, vibrational, and electrical transport properties of nanocrystalline rutile and its high-pressure polymorphs by Raman spectroscopy, and AC complex impedance spectroscopy in conjunction with the high-resolution transmission electron microscopy (HRTEM) up to ~25.0 GPa using the diamond anvil cell (DAC). Experimental results indicate that the structural phase transition and metallization for nanocrystalline rutile occurred with increasing pressure up to ~12.3 and ~14.5 GPa, respectively. The structural phase transition of sample at ~12.3 GPa is confirmed as a baddeleyite phase, which is verified by six new Raman characteristic peaks. The metallization of the baddeleyite phase is manifested by the temperature-dependent electrical conductivity measurements at ~14.5 GPa. However, upon decompression, the structural phase transition from the metallic baddeleyite to columbite phases at ~7.2 GPa is characterized by the inflexion point of the pressure coefficient and the pressure-dependent electrical conductivity. The recovered columbite phase is always retained to the atmospheric condition, which belongs to an irreversible phase transformation.

Phase Transition and Elastic Properties of Zinc Sulfide Under High Pressure from First Principles Calculations

2011 ◽  
Vol 66 (10-11) ◽  
pp. 656-660
Author(s):  
Dai Wei ◽  
Song Jin-Fan ◽  
Wang Ping ◽  
Lu Cheng ◽  
Lu Zhi-Wen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Zinc Sulfide ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Structural Phase ◽  
Functional Theory ◽  
The Density Functional Theory

A theoretical investigation on structural and elastic properties of zinc sulfide semiconductor under high pressure is performed by employing the first-principles method based on the density functional theory. The calculated results show that the transition pressure Pt for the structural phase transition from the B3 structure to the B1 structure is 17:04 GPa. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations.

scholarly journals Pressure-Induced Structural Phase Transition and Metallization in Ga2Se3 up to 40.2 GPa under Non-Hydrostatic and Hydrostatic Environments

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 746
Author(s):  
Meiling Hong ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Xinyu Zhang
Keyword(s):  
Phase Transition ◽  
Electrical Conductivity ◽  
High Pressure ◽  
Phase Transformation ◽  
Transport Properties ◽  
Electrical Transport ◽  
Structural Phase ◽  
Structure Evolution ◽  
Systematic Research ◽  
Electrical Transport Properties

A series of investigations on the structural, vibrational, and electrical transport characterizations for Ga2Se3 were conducted up to 40.2 GPa under different hydrostatic environments by virtue of Raman scattering, electrical conductivity, high-resolution transmission electron microscopy, and atomic force microscopy. Upon compression, Ga2Se3 underwent a phase transformation from the zinc-blende to NaCl-type structure at 10.6 GPa under non-hydrostatic conditions, which was manifested by the disappearance of an A mode and the noticeable discontinuities in the pressure-dependent Raman full width at half maximum (FWHMs) and electrical conductivity. Further increasing the pressure to 18.8 GPa, the semiconductor-to-metal phase transition occurred in Ga2Se3, which was evidenced by the high-pressure variable-temperature electrical conductivity measurements. However, the higher structural transition pressure point of 13.2 GPa was detected for Ga2Se3 under hydrostatic conditions, which was possibly related to the protective influence of the pressure medium. Upon decompression, the phase transformation and metallization were found to be reversible but existed in the large pressure hysteresis effect under different hydrostatic environments. Systematic research on the high-pressure structural and electrical transport properties for Ga2Se3 would be helpful to further explore the crystal structure evolution and electrical transport properties for other A2B3-type compounds.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

Pressure Driven Structural Phase Transition in EuTaO4: Experimental and First Principles Investigations

2022 ◽  
Author(s):  
Saheli Banerjee ◽  
Alka B Garg ◽  
H. K. Poswal
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Polycrystalline Sample ◽  
High Pressure Phase ◽  
Spectroscopic Techniques ◽  
Volume Data ◽  
Pressure Phase

Abstract In this article we report the synthesis, characterization and high pressure investigation on technologically important, rare earth orthotantalate, EuTaO4. Single phase polycrystalline sample of EuTaO4 has been synthesized by solid state reaction method adopting monoclinic M'-type fergusonite phase with space group P2/c. Structural and vibrational properties of synthesized compound are investigated using synchrotron based x-ray powder diffraction, and Raman spectroscopic techniques respectively. Both the techniques show presence of an isostructural, first order, reversible phase transition near 17 GPa. Bulk modulus obtained by fitting the experimental pressure volume data for low pressure and high pressure phase is 136.0(3) and 162.8(21) GPa. High pressure phase is accompanied by an increase in coordination number around Ta atom from 6 to 8. First principles calculations under the frame work of density functional theory (DFT) also predicts the isostructural phase transition and change in coordination around Ta atom, corroborating the experimental findings.

Phase transition and electronic properties of SbI3: First-principles calculations

2017 ◽  
Vol 31 (18) ◽  
pp. 1750200 ◽  
Author(s):  
Xiao-Xiao Sun ◽  
Cong Li ◽  
Qing-Yu Hou ◽  
Yue Zhang
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
Relative Volume ◽  
First Principles Calculations ◽  
Volume Collapse ◽  
Pseudopotential Calculations ◽  
Indirect Band Gap

We have performed the first-principles pseudopotential calculations to investigate the structural phase transition and electronic properties of SbI3 considering several possible phases as a function of pressure from 0 GPa to 100 GPa. Our calculations show that this material undertakes a structural transformation from the R-3 phase to high-pressure [Formula: see text] phase at about 6.5 GPa with a relative volume collapse of 4.3%. We also have investigated the elastic properties and energy band structure of SbI3 under hydrostatic pressure. The calculation suggests that the R-3 phase is a semiconductor with an indirect band gap of about 2.16 eV at 0 Gpa. Under the influence of pressure, we have found that high-pressure [Formula: see text] phase has transformed to metal at about 55 GPa.

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