Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods Article Swipe
S. Gagui
,
H. Meradji
,
S. Ghémid
,
Samia Naeem
,
Bakhtiar Ul Haq
,
Rashid Ahmed
,
A.K. Kushwaha
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.21203/rs.3.rs-1629286/v1
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.21203/rs.3.rs-1629286/v1
Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (Sc 1 − x Y x N) for different compositions. To do so, we apply a “density functional theory (DFT)” based scheme of calculations named as “full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package. At first, the phase stability of the investigated compositions of the mentioned alloy is determined. The analysis of our calculations shows that Sc 1 − x Y x N alloy is stable in rock salt crystal structure for all investigated compositions. Next to that, the elastic properties of the rock-salt phase of the studied ternary alloy Sc 1 − x Y x N at all above said compositions were done at the level of “Wu-Cohen generalized gradient approximation (Wu-GGA)” within DFT. However, Trans-Blaha (TB) approximation of the “modified Becke-Johson (mBJ)” potential is also used in combination with Wu-GGA where the thermal properties are calculated at the level of the "quasi-harmonic Debye model". The obtained results for the absorption coefficients, and optical bandgap, represent that the title alloy may be a suitable candidate for the applications in optoelectronic devices.
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Metadata
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.21203/rs.3.rs-1629286/v1
- https://www.researchsquare.com/article/rs-1629286/latest.pdf
- OA Status
- green
- References
- 7
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4281936360
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Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4281936360Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.21203/rs.3.rs-1629286/v1Digital Object Identifier
- Title
-
Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methodsWork title
- Type
-
preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2022Year of publication
- Publication date
-
2022-06-02Full publication date if available
- Authors
-
S. Gagui, H. Meradji, S. Ghémid, Samia Naeem, Bakhtiar Ul Haq, Rashid Ahmed, A.K. KushwahaList of authors in order
- Landing page
-
https://doi.org/10.21203/rs.3.rs-1629286/v1Publisher landing page
- PDF URL
-
https://www.researchsquare.com/article/rs-1629286/latest.pdfDirect link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
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https://www.researchsquare.com/article/rs-1629286/latest.pdfDirect OA link when available
- Concepts
-
Ab initio, Materials science, Phase (matter), Stability (learning theory), Thermal stability, Thermal, Ab initio quantum chemistry methods, Computational chemistry, Condensed matter physics, Molecular physics, Thermodynamics, Physics, Chemistry, Quantum mechanics, Computer science, Molecule, Machine learningTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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7Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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