Effect of increasing pressure on the structure and temperature-induced changes in magnetic properties of heterospin complexes
Sign Up to like & getrecommendations! Published in 2020 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-020-2932-2
Abstract: The study is concerned with structural rearrangements in the crystals of heterospin complexes Cu(hfac)2 with nitroxide radicals LR (hfac is hexafluoroacetylacetonate, LR is 2-(1-R-1H-pyrazol-4-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl, R is Et or Allyl) induced by increasing pressure from 10−4… read more here.
Keywords: heterospin complexes; temperature induced; effect increasing; increasing pressure ... See more keywords
Elastic and mechanical properties of hydroxyapatite under pressure: A first-principles investigation
Sign Up to like & getrecommendations! Published in 2020 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2020.e00481
Abstract: Abstract The structural, elastic, and mechanical properties of hydroxyapatite (HAp) were investigated by generalized gradient approximation (GGA) in the functional form by Perdew, Bruke, and Ernzerhof (PBE) exchange-correlation functional using density-functional theory. Our calculated equilibrium… read more here.
Keywords: properties hydroxyapatite; elastic constants; mechanical properties; increasing pressure ... See more keywords
How increasing pressure affects the ion hydration structure and shell properties at ambient temperature
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.115341
Abstract: Abstract This work deals with the effect of increasing pressure at 298.15 K on the structure and hydration shell properties of ions in infinitely diluted solutions. Results were obtained from NPT Monte Carlo simulations at various… read more here.
Keywords: ion; shell; pressure; increasing pressure ... See more keywords
Compressive behavior and electronic properties of ammonia ice: a first-principles study
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DOI: 10.1039/d0ra03248d
Abstract: Understanding the compressive behavior of ammonia ice is an enduring topic due to its salient implications in planetology and the origin of life as well as its applications in agriculture and industry. Currently, the most… read more here.
Keywords: increasing pressure; ice; ammonia ice; compressive behavior ... See more keywords
Pressure-driven semiconducting to metallic transition in francium tin trihalides perovskite with improved optoelectronic performance: A DFT study
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DOI: 10.1063/5.0207336
Abstract: The objective of our study was to analyze the mechanical, magnetic, elastic, electrical, and optical characteristics of the halide-based perovskite FrSnX3 (X = Cl, Br, and I) at hydrostatic pressures ranging from 0 to 6 GPa.… read more here.
Keywords: pressure; pressure driven; absorption; refractive index ... See more keywords
First-principles pressure-dependent investigation of the physical and superconducting properties of ThCr2Si2-type superconductors SrPd2X2 (X = P, As)
Sign Up to like & getrecommendations! Published in 2024 at "Royal Society Open Science"
DOI: 10.1098/rsos.241435
Abstract: The physical and superconducting characteristics of SrPd2P2 and SrPd2As2 compounds with applied pressure were calculated using density functional theory. The pressure effect on the structural properties of these compounds was investigated. The results show that… read more here.
Keywords: pressure; principles pressure; increasing pressure; applied pressure ... See more keywords