First-principles calculations of vibrational and optical properties of half-Heusler NaScSi

Durukan, İlknur Kars; Çiftçi, Y.Ö.

doi:10.1007/s12648-020-01887-0

Cited by 20 publications

(7 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Cauchy's pressure defines the angular properties of atomic bonds in metals and compounds [64]. An important point to note is that if the Cauchy pressure is positive, it displays a composite metallic and ductile character [65]. In our study, the Cauchy pressure values at all pressure values are positive and can be related to the metallic and ductile character as seen in figure 7.…”

Section: Elastic Propertiesmentioning

confidence: 48%

See 1 more Smart Citation

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Durukan¹,

Çiftçi²

2021

Phys. Scr.

View full text Add to dashboard Cite

In this study, to see pressure effects on optical, thermodynamic, structural, elastic, electronic properties, charge density, and phonon frequencies of the XAl (X:Rh, Ru) compounds in B2 structure, the first-principles methods were used. The ground-state properties of these compounds were determined and compared with experimental and theoretical data. High Young’s and shear modulus showed these compounds to be hard materials. The investigated compounds have ductile property according to the Paugh criterion and Poisson’s ratio calculated from elastic constants. The electronic band structure showed that these compounds have a metallic nature. Dynamic stability using phonon distribution curves was determined under pressure. The bond properties between Rh-Al and Ru-Al atoms were evaluated in detail by Mulliken Atomic Populations and charge density analysis. Also, the optical properties are examined in detail. We think that this theoretical work contributes greatly to engineering applications due to the electronic, thermodynamic, and optical behavior of XAl (X: Rh, Ru) compounds.

show abstract

Section: Elastic Propertiesmentioning

confidence: 48%

“…The hardness values of RhAl and RuAl compounds at 0 GPa pressure are 10.8 and 11.7 GPa as can be seen in table 2, respectively. Compounds with a hardness value of 10 GPa and above are defined as hard [65]. According to this definition, both RhAl and RuAl are hard and hardness values of RhAl and RuAl compounds increase under pressure.…”

Section: Elastic Propertiesmentioning

confidence: 99%

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Durukan¹,

Çiftçi²

2021

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…The Poisson ratio values determined in this research revealed that these materials are deformable. It's also worth noting that if the Cauchy pressure (C 12 -C 44 ) is positive, the material takes on a composite metallic and ductile appearance [57]. In our study, the Cauchy pressure values are positive which can be related to the metallic and ductile character for Rb 2 YAgX 6 (X = Br, I) compounds.The degree of elastic anisotropy employed to find micro-cracks in materials is crucial for the material's technical applications [58].…”

Section: Elastic Propertiessupporting

confidence: 50%

DFT study of electronic, optical, and elastic properties of double perovskites Rb₂YAgX₆ (X = Br, I) compounds for opto-electronic device applications

et al. 2023

View full text Add to dashboard Cite

Density functional theory calculations have been used to investigate the electrical, optical, and elastic characteristics of double perovskites Rb2YAgX6 (X= Br, I) halides for exploring their opto-electronic applications. For optimizing the lattice constants and structure parameters, we have fitted the Murnaghan equation of state to the total energies computed for a wide range of lattice volumes. For the ground state lattice constants, the computed electronic band structure diagrams show indirect wide band gaps of 4.2 eV and 3.2 eV for Rb2YAgBr6 and Rb2YAgI6, respectively. Our results indicate that both of the studied halides absorb electromagnetic radiations beyond the visible region and are therefore appear potential candidates for optoelectronic applications in the ultraviolet rage of spectrum. The mechanical stability and ductility of the two halides are examined in terms of the elastic constants. Our results clearly demonstrate that the device application potential of these double perovskite halides is interesting owing to their high mechanical stability and hardness.

show abstract

“…The obtained Vickers hardness value of CuBe was found as 5.063 GPa showing that the compound is relatively soft. Soft material is called for the material if hardness is smaller than 10 GPa [39,40]. Plasticity, an important term in physics and materials science, is the irreversible shape changing of the solid material in response to applied forces and is the ability to undergo permanent deformation.…”

Section: 𝐴 =mentioning

confidence: 99%

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Durukan

Çiftçi

2022

Gazi University Journal of Science

View full text Add to dashboard Cite

show abstract

First-principles calculations of vibrational and optical properties of half-Heusler NaScSi

Cited by 20 publications

References 64 publications

First-principles study on B2 based XAl(X = Rh, Ru)compounds

First-principles study on B2 based XAl(X = Rh, Ru)compounds

DFT study of electronic, optical, and elastic properties of double perovskites Rb₂YAgX₆ (X = Br, I) compounds for opto-electronic device applications

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Contact Info

Product

Resources

About

First-principles calculations of vibrational and optical properties of half-Heusler NaScSi

Cited by 20 publications

References 64 publications

First-principles study on B2 based XAl(X = Rh, Ru)compounds

First-principles study on B2 based XAl(X = Rh, Ru)compounds

DFT study of electronic, optical, and elastic properties of double perovskites Rb2YAgX6 (X = Br, I) compounds for opto-electronic device applications

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Contact Info

Product

Resources

About

DFT study of electronic, optical, and elastic properties of double perovskites Rb₂YAgX₆ (X = Br, I) compounds for opto-electronic device applications