mostly gga and dft related stuff

diff --git a/bibdb/bibdb.bib b/bibdb/bibdb.bib
index 5b356b666a4d363df60a9d55de804f7fb23daa5f..6b11b005a2ad5dc92972489ff17e63b5b0507921 100644 (file)
--- 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)",
+}