% bibliography database
%
+@Article{schroedinger26,
+ author = "E. Schrödinger",
+ title = "Quantisierung als Eigenwertproblem",
+ journal = "Annalen der Physik",
+ volume = "384",
+ number = "4",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1521-3889",
+ URL = "http://dx.doi.org/10.1002/andp.19263840404",
+ doi = "10.1002/andp.19263840404",
+ pages = "361--376",
+ year = "1926",
+}
+
+@Article{bloch29,
+ author = "Felix Bloch",
+ affiliation = "Institut d. Universität f. theor. Physik Leipzig",
+ title = "Über die Quantenmechanik der Elektronen in
+ Kristallgittern",
+ journal = "Zeitschrift für Physik A Hadrons and Nuclei",
+ publisher = "Springer Berlin / Heidelberg",
+ ISSN = "0939-7922",
+ keyword = "Physics and Astronomy",
+ pages = "555--600",
+ volume = "52",
+ issue = "7",
+ URL = "http://dx.doi.org/10.1007/BF01339455",
+ note = "10.1007/BF01339455",
+ year = "1929",
+}
+
@Article{albe_sic_pot,
author = "Paul Erhart and Karsten Albe",
title = "Analytical potential for atomistic simulations of
doi = "10.1103/PhysRevB.71.035211",
}
+@Article{erhart04,
+ title = "The role of thermostats in modeling vapor phase
+ condensation of silicon nanoparticles",
+ journal = "Applied Surface Science",
+ volume = "226",
+ number = "1-3",
+ pages = "12--18",
+ year = "2004",
+ note = "EMRS 2003 Symposium F, Nanostructures from Clusters",
+ ISSN = "0169-4332",
+ doi = "DOI: 10.1016/j.apsusc.2003.11.003",
+ URL = "http://www.sciencedirect.com/science/article/B6THY-4B957HV-8/2/b35dbe80a70d173f6f7a00dacbcbd738",
+ author = "Paul Erhart and Karsten Albe",
+}
+
@Article{albe2002,
title = "Modeling the metal-semiconductor interaction:
Analytical bond-order potential for platinum-carbon",
entropy calculations",
}
+@Article{munro99,
+ title = "Defect migration in crystalline silicon",
+ author = "Lindsey J. Munro and David J. Wales",
+ journal = "Phys. Rev. B",
+ volume = "59",
+ number = "6",
+ pages = "3969--3980",
+ numpages = "11",
+ year = "1999",
+ month = feb,
+ doi = "10.1103/PhysRevB.59.3969",
+ publisher = "American Physical Society",
+ notes = "eigenvector following method, vacancy and interstiial
+ defect migration mechanisms",
+}
+
@Article{colombo02,
title = "Tight-binding theory of native point defects in
silicon",
silicon, si self interstitials, free energy",
}
+@Article{mattsson08,
+ title = "Electronic surface error in the Si interstitial
+ formation energy",
+ author = "Ann E. Mattsson and Ryan R. Wixom and Rickard
+ Armiento",
+ journal = "Phys. Rev. B",
+ volume = "77",
+ number = "15",
+ pages = "155211",
+ numpages = "7",
+ year = "2008",
+ month = apr,
+ doi = "10.1103/PhysRevB.77.155211",
+ publisher = "American Physical Society",
+ notes = "si self interstitial formation energies by dft",
+}
+
@Article{goedecker02,
title = "A Fourfold Coordinated Point Defect in Silicon",
author = "Stefan Goedecker and Thierry Deutsch and Luc Billard",
doi = "10.1063/1.110334",
}
-@article{goorsky92,
-author = {M. S. Goorsky and S. S. Iyer and K. Eberl and F. Legoues and J. Angilello and F. Cardone},
-collaboration = {},
-title = {Thermal stability of Si[sub 1 - x]C[sub x]/Si strained layer superlattices},
-publisher = {AIP},
-year = {1992},
-journal = {Applied Physics Letters},
-volume = {60},
-number = {22},
-pages = {2758-2760},
-keywords = {SILICON ALLOYS; CARBON ALLOYS; BINARY ALLOYS; MOLECULAR BEAM EPITAXY; SUPERLATTICES; ANNEALING; CHEMICAL COMPOSITION; INTERNAL STRAINS; STRESS RELAXATION; THERMAL INSTABILITIES; INTERFACE STRUCTURE; DIFFUSION; PRECIPITATION; TEMPERATURE EFFECTS},
-url = {http://link.aip.org/link/?APL/60/2758/1},
-doi = {10.1063/1.106868}
+@Article{goorsky92,
+ author = "M. S. Goorsky and S. S. Iyer and K. Eberl and F.
+ Legoues and J. Angilello and F. Cardone",
+ collaboration = "",
+ title = "Thermal stability of Si[sub 1 - x]{C}[sub x]/Si
+ strained layer superlattices",
+ publisher = "AIP",
+ year = "1992",
+ journal = "Applied Physics Letters",
+ volume = "60",
+ number = "22",
+ pages = "2758--2760",
+ keywords = "SILICON ALLOYS; CARBON ALLOYS; BINARY ALLOYS;
+ MOLECULAR BEAM EPITAXY; SUPERLATTICES; ANNEALING;
+ CHEMICAL COMPOSITION; INTERNAL STRAINS; STRESS
+ RELAXATION; THERMAL INSTABILITIES; INTERFACE STRUCTURE;
+ DIFFUSION; PRECIPITATION; TEMPERATURE EFFECTS",
+ URL = "http://link.aip.org/link/?APL/60/2758/1",
+ doi = "10.1063/1.106868",
}
@Article{strane94,
doi = "10.1063/1.1730376",
}
+@Article{horsfield96,
+ title = "Bond-order potentials: Theory and implementation",
+ author = "A. P. Horsfield and A. M. Bratkovsky and M. Fearn and
+ D. G. Pettifor and M. Aoki",
+ journal = "Phys. Rev. B",
+ volume = "53",
+ number = "19",
+ pages = "12694--12712",
+ numpages = "18",
+ year = "1996",
+ month = may,
+ doi = "10.1103/PhysRevB.53.12694",
+ publisher = "American Physical Society",
+}
+
+@Article{abell85,
+ title = "Empirical chemical pseudopotential theory of molecular
+ and metallic bonding",
+ author = "G. C. Abell",
+ journal = "Phys. Rev. B",
+ volume = "31",
+ number = "10",
+ pages = "6184--6196",
+ numpages = "12",
+ year = "1985",
+ month = may,
+ doi = "10.1103/PhysRevB.31.6184",
+ publisher = "American Physical Society",
+}
+
@Article{tersoff_si1,
title = "New empirical model for the structural properties of
silicon",
publisher = "American Physical Society",
}
+@Article{dodson87,
+ title = "Development of a many-body Tersoff-type potential for
+ silicon",
+ author = "Brian W. Dodson",
+ journal = "Phys. Rev. B",
+ volume = "35",
+ number = "6",
+ pages = "2795--2798",
+ numpages = "3",
+ year = "1987",
+ month = feb,
+ doi = "10.1103/PhysRevB.35.2795",
+ publisher = "American Physical Society",
+}
+
@Article{tersoff_si2,
title = "New empirical approach for the structure and energy of
covalent systems",
number = "1",
pages = "71--81",
URL = "http://www.informaworld.com/10.1080/00337578608209614",
- notes = "ibs, comparison with sio and sin, higher temp or
- time, no c redistribution",
+ notes = "ibs, comparison with sio and sin, higher temp or time,
+ no c redistribution",
}
@Article{reeson87,
notes = "substitutional c in si by mbe",
}
+@Article{born27,
+ author = "M. Born and R. Oppenheimer",
+ title = "Zur Quantentheorie der Molekeln",
+ journal = "Annalen der Physik",
+ volume = "389",
+ number = "20",
+ publisher = "WILEY-VCH Verlag",
+ ISSN = "1521-3889",
+ URL = "http://dx.doi.org/10.1002/andp.19273892002",
+ doi = "10.1002/andp.19273892002",
+ pages = "457--484",
+ year = "1927",
+}
+
@Article{hohenberg64,
title = "Inhomogeneous Electron Gas",
author = "P. Hohenberg and W. Kohn",
notes = "density functional theory, dft",
}
+@Article{thomas27,
+ title = "The calculation of atomic fields",
+ author = "L. H. Thomas",
+ journal = "Mathematical Proceedings of the Cambridge
+ Philosophical Society",
+ volume = "23",
+ pages = "542--548",
+ year = "1927",
+ doi = "10.1017/S0305004100011683",
+}
+
+@Article{fermi27,
+ title = "",
+ author = "E. Fermi",
+ journal = "Atti Accad. Naz. Lincei, Cl. Sci. Fis. Mat. Nat.
+ Rend.",
+ volume = "6",
+ pages = "602",
+ year = "1927",
+}
+
+@Article{hartree28,
+ title = "The Wave Mechanics of an Atom with a Non-Coulomb
+ Central Field. Part {I}. Theory and Methods",
+ author = "D. R. Hartree",
+ journal = "Mathematical Proceedings of the Cambridge
+ Philosophical Society",
+ volume = "24",
+ pages = "89--110",
+ year = "1928",
+ doi = "10.1017/S0305004100011919",
+}
+
+@Article{slater29,
+ title = "The Theory of Complex Spectra",
+ author = "J. C. Slater",
+ journal = "Phys. Rev.",
+ volume = "34",
+ number = "10",
+ pages = "1293--1322",
+ numpages = "29",
+ year = "1929",
+ month = nov,
+ doi = "10.1103/PhysRev.34.1293",
+ publisher = "American Physical Society",
+}
+
@Article{kohn65,
title = "Self-Consistent Equations Including Exchange and
Correlation Effects",
notes = "dft, exchange and correlation",
}
+@Article{kohn96,
+ title = "Density Functional and Density Matrix Method Scaling
+ Linearly with the Number of Atoms",
+ author = "W. Kohn",
+ journal = "Phys. Rev. Lett.",
+ volume = "76",
+ number = "17",
+ pages = "3168--3171",
+ numpages = "3",
+ year = "1996",
+ month = apr,
+ doi = "10.1103/PhysRevLett.76.3168",
+ publisher = "American Physical Society",
+}
+
+@Article{kohn98,
+ title = "Edge Electron Gas",
+ author = "Walter Kohn and Ann E. Mattsson",
+ journal = "Phys. Rev. Lett.",
+ volume = "81",
+ number = "16",
+ pages = "3487--3490",
+ numpages = "3",
+ year = "1998",
+ month = oct,
+ doi = "10.1103/PhysRevLett.81.3487",
+ publisher = "American Physical Society",
+}
+
+@Article{kohn99,
+ title = "Nobel Lecture: Electronic structure of matter---wave
+ functions and density functionals",
+ author = "W. Kohn",
+ journal = "Rev. Mod. Phys.",
+ volume = "71",
+ number = "5",
+ pages = "1253--1266",
+ numpages = "13",
+ year = "1999",
+ month = oct,
+ doi = "10.1103/RevModPhys.71.1253",
+ publisher = "American Physical Society",
+}
+
+@Article{payne92,
+ title = "Iterative minimization techniques for ab initio
+ total-energy calculations: molecular dynamics and
+ conjugate gradients",
+ author = "M. C. Payne and M. P. Teter and D. C. Allan and T. A.
+ Arias and J. D. Joannopoulos",
+ journal = "Rev. Mod. Phys.",
+ volume = "64",
+ number = "4",
+ pages = "1045--1097",
+ numpages = "52",
+ year = "1992",
+ month = oct,
+ doi = "10.1103/RevModPhys.64.1045",
+ publisher = "American Physical Society",
+}
+
+@Article{levy82,
+ title = "Electron densities in search of Hamiltonians",
+ author = "Mel Levy",
+ journal = "Phys. Rev. A",
+ volume = "26",
+ number = "3",
+ pages = "1200--1208",
+ numpages = "8",
+ year = "1982",
+ month = sep,
+ doi = "10.1103/PhysRevA.26.1200",
+ publisher = "American Physical Society",
+}
+
@Article{ruecker94,
title = "Strain-stabilized highly concentrated pseudomorphic
$Si1-x$$Cx$ layers in Si",
notes = "paw method",
}
+@InCollection{cohen70,
+ title = "The Fitting of Pseudopotentials to Experimental Data
+ and Their Subsequent Application",
+ editor = "Frederick Seitz Henry Ehrenreich and David Turnbull",
+ booktitle = "",
+ publisher = "Academic Press",
+ year = "1970",
+ volume = "24",
+ pages = "37--248",
+ series = "Solid State Physics",
+ ISSN = "0081-1947",
+ doi = "DOI: 10.1016/S0081-1947(08)60070-3",
+ URL = "http://www.sciencedirect.com/science/article/B8GXT-4S9NXKG-9/2/ba01db77c8b19c2bab01506d4ea571b3",
+ author = "Marvin L. Cohen and Volker Heine",
+}
+
@Article{hamann79,
title = "Norm-Conserving Pseudopotentials",
author = "D. R. Hamann and M. Schl{\"u}ter and C. Chiang",
notes = "norm-conserving pseudopotentials",
}
+@Article{troullier91,
+ title = "Efficient pseudopotentials for plane-wave
+ calculations",
+ author = "N. Troullier and Jos\'e Luriaas Martins",
+ journal = "Phys. Rev. B",
+ volume = "43",
+ number = "3",
+ pages = "1993--2006",
+ numpages = "13",
+ year = "1991",
+ month = jan,
+ doi = "10.1103/PhysRevB.43.1993",
+ publisher = "American Physical Society",
+}
+
@Article{vanderbilt90,
title = "Soft self-consistent pseudopotentials in a generalized
eigenvalue formalism",
notes = "vasp pseudopotentials",
}
+@Article{ceperley80,
+ title = "Ground State of the Electron Gas by a Stochastic
+ Method",
+ author = "D. M. Ceperley and B. J. Alder",
+ journal = "Phys. Rev. Lett.",
+ volume = "45",
+ number = "7",
+ pages = "566--569",
+ numpages = "3",
+ year = "1980",
+ month = aug,
+ doi = "10.1103/PhysRevLett.45.566",
+ publisher = "American Physical Society",
+}
+
+@Article{perdew81,
+ title = "Self-interaction correction to density-functional
+ approximations for many-electron systems",
+ author = "J. P. Perdew and Alex Zunger",
+ journal = "Phys. Rev. B",
+ volume = "23",
+ number = "10",
+ pages = "5048--5079",
+ numpages = "31",
+ year = "1981",
+ month = may,
+ doi = "10.1103/PhysRevB.23.5048",
+ publisher = "American Physical Society",
+}
+
@Article{perdew86,
title = "Accurate and simple density functional for the
electronic exchange energy: Generalized gradient
notes = "gga pw91 (as in vasp)",
}
+@Article{chadi73,
+ title = "Special Points in the Brillouin Zone",
+ author = "D. J. Chadi and Marvin L. Cohen",
+ journal = "Phys. Rev. B",
+ volume = "8",
+ number = "12",
+ pages = "5747--5753",
+ numpages = "6",
+ year = "1973",
+ month = dec,
+ doi = "10.1103/PhysRevB.8.5747",
+ publisher = "American Physical Society",
+}
+
@Article{baldereschi73,
title = "Mean-Value Point in the Brillouin Zone",
author = "A. Baldereschi",
notes = "mean value k point",
}
+@Article{monkhorst76,
+ title = "Special points for Brillouin-zone integrations",
+ author = "Hendrik J. Monkhorst and James D. Pack",
+ journal = "Phys. Rev. B",
+ volume = "13",
+ number = "12",
+ pages = "5188--5192",
+ numpages = "4",
+ year = "1976",
+ month = jun,
+ doi = "10.1103/PhysRevB.13.5188",
+ publisher = "American Physical Society",
+}
+
@Article{zhu98,
title = "Ab initio pseudopotential calculations of dopant
diffusion in Si",
keywords = "Ion implantation",
notes = "incoherent 3c-sic precipitate",
}
+
+@Article{davidson75,
+ title = "The iterative calculation of a few of the lowest
+ eigenvalues and corresponding eigenvectors of large
+ real-symmetric matrices",
+ journal = "Journal of Computational Physics",
+ volume = "17",
+ number = "1",
+ pages = "87--94",
+ year = "1975",
+ note = "",
+ ISSN = "0021-9991",
+ doi = "DOI: 10.1016/0021-9991(75)90065-0",
+ URL = "http://www.sciencedirect.com/science/article/pii/0021999175900650",
+ author = "Ernest R. Davidson",
+}