Zobrazeno 1 - 10
of 23
pro vyhledávání: '"M Jairo Arbey Rodríguez"'
Publikováno v:
In Applied Surface Science 2011 257(14):6016-6020
Autor:
Jairo Roa-Rojas, D.A. Landínez Téllez, M Jairo Arbey Rodríguez, N.O. Moreno Salazar, C. E. Deluque Toro
Publikováno v:
Physica B: Condensed Matter. 455:18-21
The Ba2YTaO6 double perovskite presents a transition from cubic (Fm−3m) to tetragonal structure (I4/m) at high temperature. In this work, we present a detailed study of the structural and electronic properties of the double perovskite Ba2YTaO6 in s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8ff8afc7222e9698b363f74fb7d676c
https://doi.org/10.1016/j.physb.2014.07.036
https://doi.org/10.1016/j.physb.2014.07.036
Publikováno v:
Journal of Alloys and Compounds. 576:285-290
We have studied the structural properties of the clean (0 0 1) surface of Cu 3 N in the anti-ReO 3 structure (space group Pm3m ) using Density Functional Theory (DFT). We found that a small relaxation occurs: the first interlayer distance is contract
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::115e2bf8dd91f95bc251d3c9c83a407b
https://doi.org/10.1016/j.jallcom.2013.04.123
https://doi.org/10.1016/j.jallcom.2013.04.123
Publikováno v:
Applied Surface Science. 266:205-208
We have performed first-principles calculations of energetic stability and electronic structure of nickel adsorption and incorporation on a 2 × 2 reconstructed GaN(0 0 0 1) surface. Our total energy results show that the most stable positions of a N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3fd1f209fb56df68c93072813496506
https://doi.org/10.1016/j.apsusc.2012.11.148
https://doi.org/10.1016/j.apsusc.2012.11.148
Publikováno v:
physica status solidi (b). 249:198-201
We carried out first-principles spin-polarized calculations in order to provide comprehensive information regarding the structural, electronic and magnetic properties of the PdxZn1–xO (with x = 0.0625) semiconductor. The highly accurate all-electro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::13e7142c5f48f11015510febb1c31605
https://doi.org/10.1002/pssb.201147113
https://doi.org/10.1002/pssb.201147113
Publikováno v:
Applied Surface Science. 257:6016-6020
In this work, we have investigated by means of first-principles spin-polarized calculations, the electronic and magnetic properties of iron (Fe) adsorption and diffusion on the GaN(0 0 0 1) surface using density functional theory (DFT) within a plane
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0b13aa06028836c21c2a0ace41fb12b
https://doi.org/10.1016/j.apsusc.2011.01.100
https://doi.org/10.1016/j.apsusc.2011.01.100
Publikováno v:
Journal of Alloys and Compounds. 481:697-703
We report first-principles calculations to analyze the In-composition effect on band gap width of Sc1−xInxN alloys in wurtzite structure for the compositions x = 0 , 0.25 , 0.5 , 0.75 , 1 . The calculations were performed in the framework of the de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d881fc42db2783e897c7c4a7b3b68095
https://doi.org/10.1016/j.jallcom.2009.03.076
https://doi.org/10.1016/j.jallcom.2009.03.076
Publikováno v:
Materials Science and Engineering: B. 163:190-193
We report an ab-initio study of the pressure effects on the electronic and the magnetic properties of Ga x V 1− x N compounds ( x = 0.25 , 0.50 and 0.75) in wurtzite-derived structures. We use the full-potential linearized augmented plane wave plus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5735ce4e1d3b3fd4dce0c2ef27ddadc
https://doi.org/10.1016/j.mseb.2009.05.029
https://doi.org/10.1016/j.mseb.2009.05.029
Publikováno v:
Applied Surface Science. 255:3837-3842
We report first principles calculations to analyze the ruthenium adsorption and diffusion on GaN(0 0 0 1) surface in a 2 × 2 geometry. The calculations were performed using the generalized gradient approximation (GGA) with ultrasoft pseudopotential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6877c264325a95de12f3ec5239de0048
https://doi.org/10.1016/j.apsusc.2008.10.072
https://doi.org/10.1016/j.apsusc.2008.10.072
Publikováno v:
Solid State Communications. 144:109-113
Using first-principles calculations, by means of The Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method with the Gradient Generalized Approximation (GGA), we have investigated the main structural characteristics of Ga1−xV xN (with x =
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::82e8e72d05f71b45166cbaa8a790517c
https://doi.org/10.1016/j.ssc.2007.08.024
https://doi.org/10.1016/j.ssc.2007.08.024