ArticleScientific reports2025
Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Pressure-dependent structural, mechanical, and electronic properties of XAu (X = Er, Tm) intermetallic compounds from first-principles calculations.Scientific reports · 2026Article
- Investigation of structural elastic electronic optical and thermoelectric properties of LiInS₂ and LiInTe₂ for optoelectronic and energy conversion.Scientific reports · 2025Article
- Effect of halogen substitution on the electronic and optical behavior of C₁₆H₁₀X₂O₂(X = F, cl, Br and I) organic semiconductors.Scientific reports · 2025Article
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7 authors.
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Abstract
The CsCl-structured MgCa intermetallic compound was examined through computational quantum mechanics, employing DFT methodology via CASTEP implementation. Analysis of volumetric energy correlations revealed fundamental parameters: a 3.868 Å lattice dimension, 27.99 GPa compressibility factor, and corresponding pressure coefficient of 3.70. The LDA framework produced crystallographic and mechanical flexibility values consistent with previously published computational findings. Thermophysical behavior was quantified using Debye quasi-harmonic approximations spanning thermal conditions (0-800 K) and compression states (0-10 GPa). Under standard reference conditions (P = 0 GPa, T = 0 K), the characteristic vibrational temperature parameter reached 319.23 K, exhibiting remarkable concordance with the independently calculated elastic-based estimate of 321.1 K.
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