Phase transition and elasticity of gallium arsenide under pressure

Güler, E.; Güler, M.

doi:10.1590/1516-1439.272414

Cited by 46 publications

(44 citation statements)

References 33 publications

(72 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Figure 1 indicates the density behavior of WZ ZnS under pressure. As is well known, the density of many materials exhibits clear increments under pressure [6,15,17,18,28]. This is also the case for WZ ZnS under pressure, as seen in Figure 1.…”

Section: Mixed Potential Parameters From Ref [20]supporting

confidence: 66%

“…Once the elastic constants are determined, one may get a deeper insight into the stability of the concerned material [6,15,17,18,28]. These constants can be also helpful to predict the properties of materials (i.e., interatomic bonding, equation of state, and phonon spectra).…”

Section: Resultsmentioning

confidence: 99%

“…However, in general, elastic constants derived from the total energy calculations correspond to single-crystal elastic properties. So, the Voigt-Reuss-Hill approximation is a confident scheme for polycrystalline materials [6,15,17,18,28]. To obtain the accurate values of elastic constants and other analyzed parameters of WZ ZnS, the Voigt-Reuss-Hill values were taken into account for this research.…”

Section: Resultsmentioning

confidence: 99%

“…In addition to B and G, Young's modulus (E) is the resistance to uniaxial tensions. These three distinct moduli (B, G, and E) are other valuable parameters for identifying the mechanical properties of materials [6,15,17,18,28]. Figure 3 represents the pressure behavior of B, G, and E of WZ ZnS for the entire pressure range.…”

Section: Resultsmentioning

confidence: 99%

“…Simple empirical potentials are such modelling tools for materials, since they can yield reasonable results. These potentials can also provide good explanations of the defect energies, surface energies, elastic properties, and mechanical aspects of oxides [15], fluorides [16] and many other materials [17,18]. Most of these potentials include Coulomb interactions, short-range pair interactions, and ionic polarization treated by the shell model of Dick and Overhauser [19].…”

Section: Details Of Theoretical Calculationsmentioning

confidence: 99%

See 4 more Smart Citations

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Güler

2017

Crystals

Self Cite

View full text Add to dashboard Cite

Abstract:We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings.

show abstract

Section: Mixed Potential Parameters From Ref [20]supporting

confidence: 66%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Details Of Theoretical Calculationsmentioning

confidence: 99%

See 3 more Smart Citations

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Güler

2017

Crystals

Self Cite

View full text Add to dashboard Cite

show abstract

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

Rugut,

Maluta,

Maphanga

et al. 2024

Adv Eng Mater

View full text Add to dashboard Cite

We applied the density functional theory to systematically investigate the geometrical structure, electronic, mechanical, vibrational and optical properties of double perovskite Rb2LiTlF6 in its cubic phase. To the best of our knowledge, many physical properties of this compound are still not well established or not yet investigated; such as phonon properties, mechanical behavior, thermal properties and so on. In this work, we explored the stability of Rb2LiTlF6 by looking at its thermodynamical behavior through calculation of formation energy, cohesive energy, Goldschmidt tolerance factor and phonon dispersion. We examined its mechanical properties based on various characterization descriptors such as the independent elastic coefficients, bulk, shear and Young’s modulus, ratios such as Pugh and Poisson’s, Kleinnman parameter, Zener anisotropy factor, Debye temperature and melting temperature. Sound velocity in this material was predicted from the values of the bulk and shear modulus obtained. Thermal expansion coefficient at finite temperatures were obtained using the approach of quasi‐harmonic approximation. We also investigated its electronic property using generalized gradient approximation and also hybrid functionals. At a later stage, we explored its optical behavior upon the effect of light excitation using the many body pertubation theory approximation. Having envisioned this material as a wide band gap semiconductor, it can be useful in numerous applications such as designing the top‐cell of tandem photovoltaic configuration, photodetection and light emitting diodes. We strongly believe that this work will provide a helpful guidance for future experimental and theoretical investigations of this material.This article is protected by copyright. All rights reserved.

show abstract

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

Güler

Uğur

et al. 2021

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

We report the electronic, elastic, mechanical, optical, and magnetic properties of Rh 2 MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys performed within density functional theory. The generalized gradient approximation was used for calculations in the context of the Perdew-Burke-Ernzerhof exchange-correlation energy treatment. The computed elastic constants and elastic moduli show that all investigated alloys are mechanically stable and ductile. It has been found that the magnitudes of the theoretical Vickers hardness values of these alloys are in the range of Ti > Sc > Zr > Hf > Zn. Also, a typical metallic behavior is obtained for all alloys after agreement of mechanical, electronic and optical data. On the other side, all alloys show strong ferromagnetic ordering following the magnetic moment (μ B) rank of Ti > Zr > Hf > Sc > Zn. Our calculated μ B data also agree well with the former theoretical results of Rh 2 MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys.

show abstract

Phase transition and elasticity of gallium arsenide under pressure

Cited by 46 publications

References 33 publications

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

Contact Info

Product

Resources

About

Phase transition and elasticity of gallium arsenide under pressure

Cited by 46 publications

References 33 publications

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb2LiTlF6 Double Perovskite

First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys

Contact Info

Product

Resources

About

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

First principles study of electronic, elastic, optical and magnetic properties of Rh₂MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys