Cargando…
Versatile Interplay of Chalcogenide and Dichalcogenide Anions in the Thiovanadate Ba(7)S(VS(3)O)(2)(S(2))(3) and Its Selenide Derivatives: Elaboration and DFT Meta-GGA Study
[Image: see text] Oxychalcogenides are emerging as promising alternative candidates for a variety of applications including for energy. Only few phases among them show the presence of Q–Q bonds (Q = chalcogenide anion) while they drastically alter the electronic structure and allow further structura...
Autores principales: | Almoussawi, Batoul, Kageyama, Hiroshi, Roussel, Pascal, Kabbour, Houria |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10251500/ https://www.ncbi.nlm.nih.gov/pubmed/37303501 http://dx.doi.org/10.1021/acsorginorgau.3c00006 |
Ejemplares similares
-
Assessment of SAPT(DFT) with meta-GGA functionals
por: Hapka, Michał, et al.
Publicado: (2020) -
Ti-Alloying of BaZrS(3) Chalcogenide Perovskite
for Photovoltaics
por: Wei, Xiucheng, et al.
Publicado: (2020) -
First-Principles Study on Electronic, Magnetic, Optical, Mechanical, and Thermodynamic Properties of Semiconducting Gadolinium Phosphide in GGA, GGA+U, mBJ, GGA+SOC and GGA+SOC+U approaches
por: Lone, Ikram Un Nabi, et al.
Publicado: (2021) -
Heteroleptic Samarium(III) Chalcogenide Complexes:
Opportunities for Giant Exchange Coupling in Bridging σ- and
π-Radical Lanthanide Dichalcogenides
por: Goodwin, Conrad A. P., et al.
Publicado: (2020) -
DFT-aided machine learning-based discovery of magnetism in Fe-based bimetallic chalcogenides
por: Pant, Dharmendra, et al.
Publicado: (2023)