Matches in SemOpenAlex for { <https://semopenalex.org/work/W99876851> ?p ?o ?g. }
Showing items 1 to 48 of
48
with 100 items per page.
- W99876851 endingPage "152" @default.
- W99876851 startingPage "145" @default.
- W99876851 abstract "espanolSe ha realizado calculos de primeros principios para determinar las propiedades estructurales del compuesto InP, en las estructuras zinc blenda, NaCl, wurzita, NiAs y CsCl, utilizando la teoria del funcional densidad (DFT) y el metodo de ondas planas aumentadas y linealizadas con potencial completo (FP-LAPW). Para representar los efectos de intercambio y correlacion, empleamos la aproximacion de gradiente generalizado (GGA); con el novedoso potencial de Wu-Cohen, como esta implementado en el paquete Wien2k. Se encontro que la estructura mas estable es la tipo zinc blenda y se observo la transicion de fase estructural de ZB a NaCl bajo presion. Analizando en detalle la estructura de bandas y la densidad de estados en la fase mas estable, evidenciandose un comportamiento semiconductor con brecha de energia prohibida directa. EnglishWe have performed first principles calculations to determine the structural properties of InP compound, in zinc blende, NaCl, wurtzite, NiAs and CsCl structures, using density functional theory (DFT) and the full potential linearized augmented plane waves method (FP-LAPW). To represent the exchange and correlation effects we used the generalized gradient approximation (GGA), with the Wu-Cohen, as implemented in the Wien2k package. We find that the most stable structure is the zincblende type and under pressure is observed. We analyze in detail the band structure and density of states in the more stable phase, being shown a semiconductor behavior with direct energy band gap." @default.
- W99876851 created "2016-06-24" @default.
- W99876851 creator A5085640638 @default.
- W99876851 creator A5086880084 @default.
- W99876851 date "2011-01-01" @default.
- W99876851 modified "2023-09-26" @default.
- W99876851 title "Cálculo de primeros principios de las propiedades estructurales y electrónicas del compuesto InP" @default.
- W99876851 cites W1975643412 @default.
- W99876851 cites W2019466890 @default.
- W99876851 cites W2031541224 @default.
- W99876851 cites W2048835561 @default.
- W99876851 cites W2088925839 @default.
- W99876851 cites W2095023596 @default.
- W99876851 cites W2184790714 @default.
- W99876851 hasPublicationYear "2011" @default.
- W99876851 type Work @default.
- W99876851 sameAs 99876851 @default.
- W99876851 citedByCount "0" @default.
- W99876851 crossrefType "journal-article" @default.
- W99876851 hasAuthorship W99876851A5085640638 @default.
- W99876851 hasAuthorship W99876851A5086880084 @default.
- W99876851 hasConcept C120665830 @default.
- W99876851 hasConcept C121332964 @default.
- W99876851 hasConcept C207114421 @default.
- W99876851 hasConcept C26873012 @default.
- W99876851 hasConcept C3045981 @default.
- W99876851 hasConcept C65412894 @default.
- W99876851 hasConcept C86025842 @default.
- W99876851 hasConcept C9249130 @default.
- W99876851 hasConceptScore W99876851C120665830 @default.
- W99876851 hasConceptScore W99876851C121332964 @default.
- W99876851 hasConceptScore W99876851C207114421 @default.
- W99876851 hasConceptScore W99876851C26873012 @default.
- W99876851 hasConceptScore W99876851C3045981 @default.
- W99876851 hasConceptScore W99876851C65412894 @default.
- W99876851 hasConceptScore W99876851C86025842 @default.
- W99876851 hasConceptScore W99876851C9249130 @default.
- W99876851 hasIssue "6" @default.
- W99876851 hasLocation W998768511 @default.
- W99876851 hasOpenAccess W99876851 @default.
- W99876851 hasPrimaryLocation W998768511 @default.
- W99876851 hasVolume "1" @default.
- W99876851 isParatext "false" @default.
- W99876851 isRetracted "false" @default.
- W99876851 magId "99876851" @default.
- W99876851 workType "article" @default.