Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations

We investigatethe electronic and structural properties of two new amorphous materials, Bi 6 Ca 2 O 28 B 12 and Bi 6 Ca 2 O 28 B 11 :Tm, using density functional theory with a short-range description similar to that for crystalline solids and by considering the Tm 4f states as core states. Our result...

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Veröffentlicht in:	Structural chemistry 2021, Vol.32 (4), p.1589-1595
Hauptverfasser:	Duarte, Valdyster Shirley Santos, Rodrigues, Aldimar Machado, de Andrade-Filho, Tarciso Silva, Souza, Divanizia do Nascimento, de Novais, Erico Raimundo Pereira, Novais, Andréa de Lima Ferreira, de Oliveira, Glaura Caroena Azevedo
Format:	Artikel
Sprache:	eng
Schlagworte:	Amorphous materials Amorphous structure Bismuth Broadband Charge density Chemistry Chemistry and Materials Science Computer Applications in Chemistry Conduction bands Density functional theory Electronic properties Energy gap First principles Mathematical analysis Original Research Physical Chemistry Solid state lasers Theoretical and Computational Chemistry Thulium Valence band
Online-Zugang:	Volltext
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