First-principles investigation of structural, electronic, optical, and mechanical properties of novel metallic ternary halides K3XBr6 (X = Sc, Y) Article Swipe
Jaffer Saddique
,
Amir Ullah
,
Khamael M. Abualnaja
,
Ahmed Azzouz‐Rached
,
Nasir Rahman
,
Mudasser Husain
,
M.D. Alshahrani
,
Amani H. Alfaifi
,
Eman Almutib
,
Vineet Tirth
,
Ali Algahtani
,
Abid Ali Khan
,
Rajwali Khan
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1016/j.rinp.2025.108347
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1016/j.rinp.2025.108347
This study investigates the structural, electronic, optical, and mechanical properties of novel ternary halide compounds K3XBr6 (X = Sc, Y) using the FP-LAPW method within the WIEN2k framework. Structural analysis confirms their cubic symmetry, with optimized lattice parameters obtained via the Birch-Murnaghan equation of state, indicating greater structural stability for K3YBr6 compared to K3ScBr6. The calculated formation energies of − 1.325 eV/atom for K3ScBr6 and − 2.012 eV/atom for K3YBr6 confirm their thermodynamic stability. Furthermore, the absence of imaginary frequencies in the phonon dispersion spectra verifies their dynamic (phonon) stability. Electronic calculations reveal that both compounds exhibit metallic behavior, with overlapping valence and conduction bands. K3ScBr6 demonstrates higher carrier mobility, while K3YBr6 offers a better overall balance of physical and electronic characteristics. The valence band structure is predominantly shaped by bromine p-orbital contributions, which play a central role in the electronic behavior. Optical analysis highlights their potential in optoelectronic applications such as lasers, solar cells, and plasmonic devices, with K3ScBr6 optimized for ultraviolet response and K3YBr6 covering both ultraviolet and visible regions. Mechanical evaluation shows that K3ScBr6 is harder, stiffer, and more brittle, whereas K3YBr6 is softer, more ductile, and exhibits higher metallicity. These results position K3XBr6 (X = Sc, Y) as promising candidates for next-generation electronic, optoelectronic, and photonic technologies.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.rinp.2025.108347
- OA Status
- gold
- Cited By
- 2
- References
- 46
- Related Works
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- OpenAlex ID
- https://openalex.org/W4411966531
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4411966531Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1016/j.rinp.2025.108347Digital Object Identifier
- Title
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First-principles investigation of structural, electronic, optical, and mechanical properties of novel metallic ternary halides K3XBr6 (X = Sc, Y)Work title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-07-02Full publication date if available
- Authors
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Jaffer Saddique, Amir Ullah, Khamael M. Abualnaja, Ahmed Azzouz‐Rached, Nasir Rahman, Mudasser Husain, M.D. Alshahrani, Amani H. Alfaifi, Eman Almutib, Vineet Tirth, Ali Algahtani, Abid Ali Khan, Rajwali KhanList of authors in order
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https://doi.org/10.1016/j.rinp.2025.108347Publisher landing page
- Open access
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1016/j.rinp.2025.108347Direct OA link when available
- Concepts
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Ternary operation, Halide, Metal halides, Metal, Materials science, Electronic structure, Crystallography, Physical chemistry, Chemistry, Inorganic chemistry, Computational chemistry, Metallurgy, Computer science, Programming languageTop concepts (fields/topics) attached by OpenAlex
- Cited by
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2Total citation count in OpenAlex
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2025: 2Per-year citation counts (last 5 years)
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46Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| primary_location.landing_page_url | https://doi.org/10.1016/j.rinp.2025.108347 |
| publication_date | 2025-07-02 |
| publication_year | 2025 |
| referenced_works | https://openalex.org/W4402434831, https://openalex.org/W2947357807, https://openalex.org/W4405883370, https://openalex.org/W4402031336, https://openalex.org/W4220740341, https://openalex.org/W4403682724, https://openalex.org/W2280898683, https://openalex.org/W2972549375, https://openalex.org/W3095897045, https://openalex.org/W4400612734, https://openalex.org/W6873595294, https://openalex.org/W4390954856, https://openalex.org/W2892260477, https://openalex.org/W2944243407, https://openalex.org/W3010819241, https://openalex.org/W6861897938, https://openalex.org/W6794169441, https://openalex.org/W2586843372, https://openalex.org/W6868116899, https://openalex.org/W4401487233, https://openalex.org/W2993298578, https://openalex.org/W4390458390, https://openalex.org/W3112073915, https://openalex.org/W4207001560, https://openalex.org/W2882995770, https://openalex.org/W1981368803, https://openalex.org/W2088925839, https://openalex.org/W2767949819, https://openalex.org/W4388983021, https://openalex.org/W1965650949, https://openalex.org/W3081725850, https://openalex.org/W2003370886, https://openalex.org/W2220011543, https://openalex.org/W2271422567, https://openalex.org/W4391275457, https://openalex.org/W2301129450, https://openalex.org/W1696825759, https://openalex.org/W2056269736, https://openalex.org/W2299559653, https://openalex.org/W4401629596, https://openalex.org/W2556028206, https://openalex.org/W2078008448, https://openalex.org/W4410729202, https://openalex.org/W4398171762, https://openalex.org/W3155917869, https://openalex.org/W4391847877 |
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