First-principles analysis of physical properties anisotropy for the Ag2SiS3 chalcogenide semiconductor
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2020.154232
Abstract: Abstract The theoretical studies of Ag2SiS3 chalcogenide crystal properties are performed using the first-principles calculations within density functional theory. The pseudopotential method with the plane waves basis and generalized gradient approximation for exchange-correlation interaction were… read more here.
Keywords: analysis physical; properties anisotropy; ag2sis3 chalcogenide; physical properties ... See more keywords
First-Principles Analysis of Li Intercalation in VO2(B)
Sign Up to like & getrecommendations! Published in 2017 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.7b03750
Abstract: Bronze-phase vanadium dioxide VO2(B) is notable as a promising cathode material for high-capacity Li ion batteries. While various forms of VO2(B) nanostructures have been experimentally investigated, a comprehensive theoretical understanding of the lithium storage mechanism… read more here.
Keywords: analysis intercalation; intercalation vo2; principles analysis; first principles ... See more keywords
First-Principles Analysis of the Effects of Halogen Variation on the Properties of Lead-Free Novel Perovskites AlGeX3 (X = F, Cl, Br, and I)
Sign Up to like & getrecommendations! Published in 2024 at "ACS Omega"
DOI: 10.1021/acsomega.4c00209
Abstract: To commercialize optoelectronic products and perovskite-based solar cells, nontoxic inorganic cubic metal halide perovskites have gained popularity. This study presents the structural, mechanical, electronic, and optical properties of novel lead-free metal cubic halide perovskites AlGeX3… read more here.
Keywords: perovskites algex3; energy; first principles; principles analysis ... See more keywords
First-principles analysis of structural stability, mechanical anisotropy, and thermophysical and electronic properties of Cu–Pd intermetallic compounds: a comparative study of CuPd, CuPd3, Cu3Pd, and Cu4Pd
Sign Up to like & getrecommendations! Published in 2025 at "New Journal of Chemistry"
DOI: 10.1039/d5nj02120k
Abstract: Cu3Pd offers superior stiffness, thermal stability, and toughness, making it ideal for microelectronic packaging. In contrast, Cu4Pd provides greater ductility and thermal compliance for applications with large thermal fluctuations. read more here.
Keywords: cu3pd; stability; cu4pd; analysis structural ... See more keywords
First-principles analysis of ferromagnetic properties of molybdenum-doped wide-band-gap oxides
Sign Up to like & getrecommendations! Published in 2019 at "Philosophical Magazine Letters"
DOI: 10.1080/09500839.2019.1692155
Abstract: ABSTRACT The possibility of ferromagnetic ordering in four different Mo-doped oxide semiconductors has been studied theoretically using density functional theory. All four systems, namely Mo-doped TiO2, SnO2, MgO and ZnO, show energetically stable ferromagnetic ordering.… read more here.
Keywords: properties molybdenum; molybdenum doped; ferromagnetic properties; principles analysis ... See more keywords