From: hackbard Date: Fri, 16 Jul 2010 16:34:45 +0000 (+0200) Subject: mostly gga and dft related stuff X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=08a1e425ff504bc3e50bcff0e5771bb7186f13d3;p=lectures%2Flatex.git mostly gga and dft related stuff --- diff --git a/bibdb/bibdb.bib b/bibdb/bibdb.bib index 5b356b6..6b11b00 100644 --- a/bibdb/bibdb.bib +++ b/bibdb/bibdb.bib @@ -355,7 +355,23 @@ notes = "si self interstitial, diffusion, tbmd", } -@Article{tang97, +@Article{bar-yam84, + title = "Barrier to Migration of the Silicon + Self-Interstitial", + author = "Y. Bar-Yam and J. D. Joannopoulos", + journal = "Phys. Rev. Lett.", + volume = "52", + number = "13", + pages = "1129--1132", + numpages = "3", + year = "1984", + month = mar, + doi = "10.1103/PhysRevLett.52.1129", + publisher = "American Physical Society", + notes = "si self-interstitial migration barrier", +} + +@Article{colombo02, title = "Tight-binding theory of native point defects in silicon", author = "L. Colombo", @@ -403,6 +419,24 @@ notes = "si self interstitial diffusion + refs", } +@Article{posselt08, + title = "Correlation between self-diffusion in Si and the + migration mechanisms of vacancies and + self-interstitials: An atomistic study", + author = "M. Posselt and F. Gao and H. Bracht", + journal = "Phys. Rev. B", + volume = "78", + number = "3", + pages = "035208", + numpages = "9", + year = "2008", + month = jul, + doi = "10.1103/PhysRevB.78.035208", + publisher = "American Physical Society", + notes = "si self-interstitial and vacancy diffusion, stillinger + weber and tersoff", +} + @Article{gao2001, title = "Ab initio and empirical-potential studies of defect properties in $3{C}-Si{C}$", @@ -507,6 +541,22 @@ path formation", } +@Article{car85, + title = "Unified Approach for Molecular Dynamics and + Density-Functional Theory", + author = "R. Car and M. Parrinello", + journal = "Phys. Rev. Lett.", + volume = "55", + number = "22", + pages = "2471--2474", + numpages = "3", + year = "1985", + month = nov, + doi = "10.1103/PhysRevLett.55.2471", + publisher = "American Physical Society", + notes = "car parrinello method, dft and md", +} + @Article{kelires97, title = "Short-range order, bulk moduli, and physical trends in c-$Si1-x$$Cx$ alloys", @@ -2112,3 +2162,118 @@ author = "K. Nordlund and N. Runeberg and D. Sundholm", notes = "repulsive ab initio potential", } + +@Article{kresse96, + title = "Efficiency of ab-initio total energy calculations for + metals and semiconductors using a plane-wave basis + set", + journal = "Computational Materials Science", + volume = "6", + number = "1", + pages = "15--50", + year = "1996", + note = "", + ISSN = "0927-0256", + doi = "DOI: 10.1016/0927-0256(96)00008-0", + URL = "http://www.sciencedirect.com/science/article/B6TWM-3VRVTBF-3/2/88689b1eacfe2b5fe57f09d37eff3b74", + author = "G. Kresse and J. Furthmüller", + notes = "vasp ref", +} + +@Article{bloechl94, + title = "Projector augmented-wave method", + author = "P. E. Bl{\"o}chl", + journal = "Phys. Rev. B", + volume = "50", + number = "24", + pages = "17953--17979", + numpages = "26", + year = "1994", + month = dec, + doi = "10.1103/PhysRevB.50.17953", + publisher = "American Physical Society", + notes = "paw method", +} + +@Article{hamann79, + title = "Norm-Conserving Pseudopotentials", + author = "D. R. Hamann and M. Schl{\"u}ter and C. Chiang", + journal = "Phys. Rev. Lett.", + volume = "43", + number = "20", + pages = "1494--1497", + numpages = "3", + year = "1979", + month = nov, + doi = "10.1103/PhysRevLett.43.1494", + publisher = "American Physical Society", + notes = "norm-conserving pseudopotentials", +} + +@Article{vanderbilt90, + title = "Soft self-consistent pseudopotentials in a generalized + eigenvalue formalism", + author = "David Vanderbilt", + journal = "Phys. Rev. B", + volume = "41", + number = "11", + pages = "7892--7895", + numpages = "3", + year = "1990", + month = apr, + doi = "10.1103/PhysRevB.41.7892", + publisher = "American Physical Society", + notes = "vasp pseudopotentials", +} + +@Article{perdew86, + title = "Accurate and simple density functional for the + electronic exchange energy: Generalized gradient + approximation", + author = "John P. Perdew and Wang Yue", + journal = "Phys. Rev. B", + volume = "33", + number = "12", + pages = "8800--8802", + numpages = "2", + year = "1986", + month = jun, + doi = "10.1103/PhysRevB.33.8800", + publisher = "American Physical Society", + notes = "rapid communication gga", +} + +@Article{perdew02, + title = "Generalized gradient approximations for exchange and + correlation: {A} look backward and forward", + journal = "Physica B: Condensed Matter", + volume = "172", + number = "1-2", + pages = "1--6", + year = "1991", + note = "", + ISSN = "0921-4526", + doi = "DOI: 10.1016/0921-4526(91)90409-8", + URL = "http://www.sciencedirect.com/science/article/B6TVH-46G8GR9-3D/2/18e610a616e4d80b934079c89063ece7", + author = "John P. Perdew", + notes = "gga overview", +} + +@Article{perdew92, + title = "Atoms, molecules, solids, and surfaces: Applications + of the generalized gradient approximation for exchange + and correlation", + author = "John P. Perdew and J. A. Chevary and S. H. Vosko and + Koblar A. Jackson and Mark R. Pederson and D. J. Singh + and Carlos Fiolhais", + journal = "Phys. Rev. B", + volume = "46", + number = "11", + pages = "6671--6687", + numpages = "16", + year = "1992", + month = sep, + doi = "10.1103/PhysRevB.46.6671", + publisher = "American Physical Society", + notes = "gga pw91 (as in vasp)", +}