DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals
The structural, electronic, optical, vibrational and thermodynamic properties of the anhydrous orthorhombic L-threonine crystals are investigated by ab initio simulation using a pseudopotential approach within the density functional theory (DFT) method. We have considered both the generalized gradie...
Na minha lista:
Principais autores: | Araújo, Roniel de Lima, Vasconcelos, Manoel Silva de, Barboza, Carlos Antonio, Lima Neto, José Xavier de, Albuquerque, Eudenilson Lins de, Fulco, Umberto Laino |
---|---|
Formato: | article |
Idioma: | English |
Publicado em: |
Elsevier
|
Assuntos: | |
Endereço do item: | https://repositorio.ufrn.br/jspui/handle/123456789/29916 |
Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|
Registros relacionados
-
3R and 2H polytypes of MoS2: DFT and DFPT calculations of structural, optoelectronic, vibrational and thermodynamic properties
por: Coutinho, S.S., et al.
Publicado em: (2022) -
Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations
por: Sesion Junior, Paulo Dantas, et al.
Publicado em: (2021) -
Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
por: Barboza, Carlos Antonio, et al.
Publicado em: (2018) -
Vibrational properties of amorphous Si-N and Ge- N alloys
por: Carriço, Artur da Silva, et al.
Publicado em: (2020) -
Propriedades estruturais e optoeletrônicas dos compostos SrSnO3, SrxBa1-xSnO3 e BaSnO3 /
por: Moreira, Edvan., et al.
Publicado em: (2022)