DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Energy
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70097
Abstract: Halide perovskites have gained significant attention due to their tunable bandgaps and environmentally friendly properties, making them strong candidates for advanced optoelectronic applications. In this study, we employed the FP‐LAPW method to explore the structural,… read more here.
Keywords: stability elastic; insights structural; elastic optoelectronic; stability ... See more keywords
Stability of elastic cylindrical tube with surface stresses
Sign Up to like & getrecommendations! Published in 2019 at "Continuum Mechanics and Thermodynamics"
DOI: 10.1007/s00161-019-00768-0
Abstract: In the framework of the Gurtin–Murdoch model, the buckling features are studied for nonlinearly elastic cylindrical tubes with surface stresses under two different types of combined loading. The exact neutral equilibrium equations are derived, and… read more here.
Keywords: tube; surface stresses; stability elastic; elastic cylindrical ... See more keywords
Stability, Elastic Properties, and Deformation of LiBN2: A Potential High-Energy Material.
Sign Up to like & getrecommendations! Published in 2018 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.8b00359
Abstract: Searching for high-energy-density materials is of great interest in scientific research and for industrial applications. Using an unbiased structure prediction method and first-principles calculations, we investigated the phase stability of LiBN2 from 0 to100 GPa.… read more here.
Keywords: pnma libn2; energy; high energy; stability elastic ... See more keywords
Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations
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DOI: 10.1039/c7ra01976a
Abstract: The phase stability, elastic and electronic properties of binary Hf–Rh compounds have been studied using first-principles calculations based on density functional theory. The equilibrium lattice constants, formation enthalpies, elastic constants, and elastic moduli are presented.… read more here.
Keywords: electronic properties; phase stability; elastic electronic; hfrh ... See more keywords
Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties
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DOI: 10.1039/d1cp05867c
Abstract: This paper presents an ab-initio investigation, performed in the framework of density functional theory, on the properties of functionalized few-layer silicene nanosheets, defined as Si2X2 bilayers and Si4X2 trilayers with... read more here.
Keywords: silicene nanosheets; functionalized layer; layer silicene; properties functionalized ... See more keywords
Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Research"
DOI: 10.1557/jmr.2017.8
Abstract: Phase stability, elastic, and thermodynamic properties of (Co,Ni) 3 (Al,Mo,Nb) with the L1 2 structure have been investigated by first-principles calculations. Calculated phonon density of states show that (Co,Ni) 3 (Al,Mo,Nb) is dynamically stable, and… read more here.
Keywords: thermodynamic properties; phase; phase stability; stability elastic ... See more keywords