Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Wanda V. M. Machado"'
Publikováno v:
Diamond and Related Materials. :64-67
We performed a first principles investigation on the electronic properties of 4f-rare earth substitutional impurities in zincblende gallium nitride (GaN:RE Ga , with RE = Eu, Gd, Tb, Dy, Ho, Er and Tm). The calculations were performed within the all
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df925a1fa4088fe3bf40ba44c72cab55
https://doi.org/10.1016/j.diamond.2012.06.001
https://doi.org/10.1016/j.diamond.2012.06.001
Publikováno v:
Diamond and Related Materials. 19:837-840
Chemically functionalized adamantane molecules have been investigated by first principles total energy calculations. Boron and nitrogen functionalized molecules were found to be very stable, consistent with available experimental data. Two hypothetic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3efee2fce8c2893e577e91fce9815860
https://doi.org/10.1016/j.diamond.2010.02.007
https://doi.org/10.1016/j.diamond.2010.02.007
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The electronic and magnetic properties of manganese- and iron-doped 4H-SiC were investigated by first-principles calculations, using an all electron methodology. The results on stability, spin configurations, formation and transition energies, local
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f399be1c49525ed067c8dd56ba892541
Publikováno v:
Physica B: Condensed Matter. :378-381
The electronic and structural properties of isolated 3d-transition metal impurities in 3C-, 4H-, and 2H-SiC polytypes have been investigated by total energy ab initio methods. The configurational stability, spin states, formation and transition energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::194936426a24211c0615245f0b79a5e2
https://doi.org/10.1016/j.physb.2005.12.097
https://doi.org/10.1016/j.physb.2005.12.097
Publikováno v:
Physica B: Condensed Matter. :292-295
We carried an ab initio investigation on the microscopic structure of complexes in diamond involving interstitial nickel. The calculations were performed using an all electron total energy methodology, based on the full-potential approximation. We co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d67b56b76c5efdb3eeab5e4de94f018
https://doi.org/10.1016/j.physb.2005.12.075
https://doi.org/10.1016/j.physb.2005.12.075
Publikováno v:
Materials Science Forum. :1043-1046
The electronic and structural properties of nickel-vacancy complexes in diamond were investigated by a total energy ab initio methodology. These results are discussed in the context of the electrically active centers, commonly found in synthetic diam
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51a97e26d30f7a8d81c452de1531e3b2
https://doi.org/10.4028/www.scientific.net/msf.483-485.1043
https://doi.org/10.4028/www.scientific.net/msf.483-485.1043
Publikováno v:
Materials Science Forum. :1047-1050
We carried out a theoretical investigation on the properties of manganese impurity centers in cubic boron and gallium nitrides. The calculations were performed using the all electron spin-polarized full-potential linearized augmented plane wave metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10c34de5f84a06d280cfa76228673b73
https://doi.org/10.4028/www.scientific.net/msf.483-485.1047
https://doi.org/10.4028/www.scientific.net/msf.483-485.1047
Publikováno v:
Materials Science Forum. :531-534
The electronic and structural properties of isolated 3d-transition metal impurities in 3C, 4H, and 2H silicon carbide have been investigated bytotal energy ab initio methods. The stability, spin states and transition energies of substitutional (Si su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7cedbb53e8d382b8b15b06f174822c6
https://doi.org/10.4028/www.scientific.net/msf.483-485.531
https://doi.org/10.4028/www.scientific.net/msf.483-485.531
Publikováno v:
Computational Materials Science. 30:57-61
We carried a theoretical investigation on the electronic and structural properties of titanium impurities in silicon carbide. The calculations were performed using the spin-polarized full-potential linearized augmented plane-wave method in the superc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0194de3ed8a72cfcce8d06542d2e49e
https://doi.org/10.1016/j.commatsci.2004.01.008
https://doi.org/10.1016/j.commatsci.2004.01.008
Publikováno v:
Computational Materials Science. 30:62-66
We carried a theoretical investigation on the electronic and structural properties of isolated substitutional and interstitial nickel impurities in diamond. The calculations were performed within the spin-polarized FP-LAPW (full-potential linearized
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a341cc9f527321a23a61b19fa86587d6
https://doi.org/10.1016/j.commatsci.2004.01.009
https://doi.org/10.1016/j.commatsci.2004.01.009