Abstract
The identification of point defects observed in semiconductors and insulators with atomistic defect structures and the determination of their charge states has mainly been done by experimentalists in the past. In the course of this work empirical defect models have been proposed, further developed, critically discussed, rejected and sometimes re-established a second time.
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References
O. MadelungIntroduction to Solid-State TheoryinSpringer Series in Solid-State Sciences(Springer, Berlin, Heidelberg, New York 1978)
J. M. ZimanPrinciples of the Theory of Solids(Cambridge Univ. Press, Cambridge 1972)
J. Callaway, N.H. March: Solid State Physics38135 (1984)
R.O. Jones, O. Gunnarsson: Rev. Modern Physics61689 (1989)
P. Hohenberg, W. Kohn: Phys. Rev.136B 864 (1964)
W. Kohn, L.J. Sham: Phys. Rev.140A 1133 (1965)
L. Hedin, B.I. Lundqvist: J. Phys. C42064 (1971)
U. von Barth, L. Hedin: J. Phys. C51629 (1972)
P. Perdew, A. Zunger: Phys. Rev. B235048 (1981)
D.M. Ceperley, B.J. Alder: Phys. Rev. Lett.45566 (1980)
O. Gunnarsson, B.I. Lundqvist: Phys. Rev. B134274 (1976)
D.C. Langreth, M.J. Mehl: Phys. Rev. B281809 (1983)
J.P. Perdew, Y. Wang: Phys. Rev. B338800 (1986)
J.P. Perdew, inElectronic Structure of Solids `91eds. P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), p. 11
E. Engel, S.H. Vosko: Phys. Rev. B4713 164 (1993)
J.P. Perdew, K. Burke, M. Ernzerhof: Phys. Rev. Lett.773865 (1996)
J. Korringa: Physica13392 (1947)
W. Kohn, N. Rostoker: Phys. Rev.941111 (1954)
O.K. Andersen: Phys. Rev. B123060 (1975)
H.L. Skriver:The LMTO MethodinSpringer Series in Solid-State SciencesVol.41 (Springer Verlag Berlin, Heidelberg, New York 1984)
J. C. Slater: Phys. Rev.51846 (1937)
U. Rössler, J. Treusch: Rep. Prog. Phys.35883 (1972)
B. Drittler, M. Weinert, R. Zeller, P.H. Dederichs: Phys. Rev. B39930 (1989)
M. Methfessel, C.O. Rodriguez, O.K. Andersen: Phys. Rev. B402009 (1989)
P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey: Comput. Phys. Comm.59399 (1990)
L. Kleinman, D.L. Bylander: Phys. Rev. Lett.481425 (1982)
C.G. Van de Walle, P.E. Blöchl: Phys. Rev. B474244 (1993)
V. Fiorentini: Phys. Rev. B462086 (1992)
T.C. Leung, C.T. Chan, B.N. Harmon: Phys. Rev. B44.2923 (1991)
J.P. Perdew, M. Levy: Phys. Rev. Lett.511884 (1983)
L.J. Sham, M. Schlüter: Phys. Rev. Lett.511888 (1983)
R. P. Messmer: Chem. Phys. Lett. 11, 589 (1971)
R.P. Messmer, G.D. Watkins: Phys. Rev. B 7, 2568 (1973)
G.D. Watkins, J.W. Corbett: Phys. Rev.138A543 (1965)
J. Fxrthmüller, M. Fähnle: Phys. Rev. B 46, 3839 (1992)
A. Baldereschi: Phys. Rev. B 7, 5212 (1973)
D.J. Chadi, M.L. Cohen: Phys. Rev. B 8, 5747 (1973)
H.J. Monkhorst, J.D. Pack: Phys. Rev.13, 5188 (1976)
G.F. Koster, J.C. Slater: Phys. Rev.961208 (1954)
G.A. Baraff, M. Schlüter: Phys. Rev. Lett. 41, 892 (1978); Phys. Rev. B 19, 4965 (1979)
J.C. Bernholc, N.O. Lipari, S.T. Pantelides: Phys. Rev. Lett. 41, 895 (1978)
J.C. Bernholc, S.T. Pantelides: Phys. Rev. B 18, 1780 (1978)
O. Gunnarsson, O. Jepsen, O.K. Andersen: Phys. Rev. B277144 (1983)
G.A. Baraff, M. Schlüter: Phys. Rev. B303456 (1984); Phys. Rev. B 30, 3460 (1984)
F. Beeler, O.K. Andersen, M. Scheffler: Phys. Rev. B 41, 1603 (1990)
G.W. Ludwig, H.H. Woodbury, “Electron Spin Resonance in Semiconductors” inSolid State Physicseds. F. Seitz and D. Turnbull, Vol. 13 (Academic Press, New York, 1962), p. 223
D.A. van Wezep, R. van Kemp, E.G. Sieverts, C.A.J. Ammerlaan: Phys. Rev. B327129 (1985)
E. Fermi: Z. Phys.60320 (1930)
G. Breit: Phys. Rev.351447 (1930)
S. Blügel, H. Akai, R. Zeller, P.H. Dederichs: Phys. Rev. B.353271 (1987)
D.A. Shirley: Rev. Modern Phys.36339 (1964)
J.R. Morton, K.F. Preston: Journ. Mag. Res.30577, (1978)
B.D. Dunlap, G.M. Kalvius: Theory of Isomer Shifts, inMössbauer Isomer Shiftseds. G.K. Shenoy and F.E. Wagner, (North-Holland, Amsterdam 1978), p. 15
P. Pyykkö, E. Pajanne, M. Inokuti: Int. J. Quantum Chem. 7, 785 (1973)
A. Abragam, B. Bleany Electron Paramagnetic Resonance of Transition Ions (Clarendon Press, Oxford 1970) (reprinting in Dover Publications, New York 1986)
H. Weihrich, H. Overhof: Phys. Rev. B 54, 4680 (1996)
H. Weihrich, H. Overhof: Semicond. Sci. Technol.131374 (1998)
M. Lannoo, J. BourgoinPoint Defects in Semiconductors I(Springer Verlag Heidelberg, New York 1981), Ch. 4.
S. Sugano, Y. Tanabe, H. KamimuraMultiplets of the transition-metal ions in crystals(Acad. Press New York 1970)
G.T. Surratt, W.A. Goddard III: Solid State Commun.22413 (1977)
G.D. Watkins:The Lattice Vacancy in SiliconinDeep Defects in SemiconductorsEd. by S.T. Pantelides (Gordon, Breach, New York 1986), p. 14 7
M. Lannoo, G.A. Baraff, M. Schlüter: Phys. Rev. B 24, 943, (1981); Phys. Rev. B24955, (1981)
G. D. Watkins: Air Force Research Lab. Techn. Report No. ARL TR75–0011, 1975 (unpublished)
T. Wimbauer, B.K. Meyer, A. Hofstaetter, A. Scharmann, H. Overhof: Phys. Rev. B567384 (1997)
J. Isoya, H. Kanda, Y. Uchida, S.C. Lawson, S. Yamasaki, H. Itoh, Y. Morita: Phys. Rev. B 45, 1436, (1992)
S. Greulich-Weber, J.R. Niklas, E.R. Weber, J.-M. Spaeth: Phys. Rev. B 30, 6292 (1984)
D.A. van Wezep, T. Gregorkiewicz, E.G. Sieverts, and C.A.J. Ammerlaan: Phys. Rev. B344511 (1986).
F.S. Ham: Phys. Rev.138A1727 (1965)
C.P. Slichter:Principles of Magnetic Resonance with Examples from Solid State Physics(Harper, Row, New York 1963) (reprinted inSpringer Series of Solid-State SciencesVol. 1 (Springer Verlag, Heidelberg, New York 1980)
H.M. Foley, R.M. Sternheimer, D. Tycko: Phys. Rev.93734 (1954)
R.M. Sternheimer, H.M. Foley: Phys. Rev.102731 (1956)
A. Settels, T. Korhunen, N. Papanikolaou, R. Zeller, P.H. Dederichs: Phys. Rev. Lett834369 (1999)
H. Söthe, L.G. Rowan, J.-M. Spaeth: J. Phys. Condensed Matter233591 (1989)
F. Herman, S. Skillman:Atomic Structure Calculations(Prentice Hall, Englewood Cliffs, N.J. 1963)
R.H. Bartram, A.M. Stoneham, P. Gash: Phys. Rev.1761014, (1968)
P.-O. Löwdin: J. Chem. Phys.18365, (1950)
H. Söthe, J.-M. Spaeth, F. Lüthy: Reviews of Solid State Science4499 (1990)
H. Overhof, M. Scheffler, C.M. Weinert: Mat. Sci. Eng. B4315 (1989); Phys. Rev. B4312 494 (1991)
G. W. Ludwig: Phys. Rev.137A1520 (1965)
A. Zunger: Phys. Rev. B283628 (1983); Solid State Physics39276 (1986).
F.K. Koschnick, J.-M. Spaeth: phys. stat. sol. (b)216817 (1999)
J.-M. Spaeth, K. Krambrock: “On the Microscopic Structures of three Antisite-related Defects in Gallium Arsenide studied by Optically Detected Electron Nuclear Double Resonance” in:Festkörperprobleme/Advances in Solid State PhysicsVol. 33, Ed.R. Helbig, (Vieweg, Braunschweig 1994), p. 111
G. Brunnthaler, W. Jantsch, U. Kaufmann, J. Schneider: Phys. Rev. B311239 (1985)
M. Illgner, H. Overhof: Phys. Rev. B542505 (1996)
G.D. Watkins: “A Review of EPR Studies in Irradiated Silicon” in:Radiation Damage in SemiconductorsEd. P. Baruch, (Dunod, Paris 1965) p.97
K.L. Brower: Phys. Rev.B 11908 (1970)
J.R. Niklas, J.-M. Spaeth, G.D. Watkins: MRS Conf. Proc. Vol.46eds. N.M. Johnson, S.G. Bishop, G.D. Watkins, (MRS, Pittsburg, PA 1985), p.237
H. Overhof, H. Weihrich, G. Corradi: Phys. Rev. B459032 (1992)
G.D. Watkins: Phys. Rev. Lett.33223, (1974)
G.D. Watkins, K.H. Chow: Physica B273–2747, (1999)
F.C. Rong, W.A. Barry, J.F. Donegan, G.D. Watkins: Phys. Rev. B547779, (1996)
K.H. Chow, G.D. Watkins: Phys. Rev. Lett.812084, (1998); Phys. Rev. B608628, (1999)
F. Rong, G.D. Watkins: Phys. Rev. Lett.581486 (1987)
M. Illgner, H. Overhof: Mat. Sci. Forum196–201327 (1995); Phys. Rev. B.542505 (1996)
W. Gehlhoff, A. Näser, M. Lang, G. Pensl: Mat. Sci.Forum258–263423, (1997)
A. Näser, W. Gehlhoff, H. Overhof, R.A. Yankov: phys. stat. sol. (b)210753, (1998)
A. Näser: Paramagnetische Elektronenresonanzuntersuchungen an Störstellen der Elemente Kadmium and Zink in Silizium. Doctoral Dissertation, TU Berlin (1999)
U. Gerstmann, H. Overhof: Physica B273/27488, (1999)
J.A. van Wyk, O.D. Tucker, M.E. Newton, J.M. Baxter, G.S. Woods, P. Spear: Phys. Rev. B5212 657, (1995)
U. Gerstmann, M. Amkreutz, H. Overhof: phys.stat.sol.(b)217665 (2000)
U. Gerstmann, M. Amkreutz, H. Overhof: Phys, Rev. B60R8446, (1999)
G.A. Baraff, E.O. Kane, M. Schlüter: Phys. Rev. B.215662 (1980)
G.D. Watkins, J.R. Troxell: Phys. Rev. Lett.44593, (1980)
M. Scheffler, J.P. Vigneron, G.B. Bachelet: Phys. Rev. B.316541, (1985)
M.J. Puska, S. Pöykkö, M. Pesola, R.M. Nieminen: Phys. Rev. B581318, (1998)
J.L. Mercer, J.S. Nelson, A.F. Wright, E.B. Stechel: Modelling Simul. Mater. Sci. Eng.61, (1998)
A. Antonelli, E. Kaxiras, D.J. Chadi: Phys. Rev. Lett.812088, (1998)
M. Sprenger, S.H. Muller, E.G. Sieverts, C.A.J. Ammerlaan: Phys. Rev. B351566, (1987)
O. Sugino, A. Oshiyama: Phys. Rev. Lett.681858, (1992)
M. Lannoo: Phys. Rev. B282403, (1983)
U. Gerstmann, E. Rauls, H. Overhof, Th. Frauenheim: Phys. Rev. B65195201 (2002)
J. Schneider, A. Räuber: Solid State Comm.5779 (1967)
W. Gebhardt, H. Kuhnert: Phys. Lett.1115 (1964)
R. Kersten: Solid State Commun.8167, (1970)
B.S. Gourary, F.J. Adrian: “Wave Functions for Electron-Excess Color Centers in Alkali Halide Crystals” in:Solid State Physicseds. F. Seitz and D. Turnbull, Vol. 10 (Academic Press, New York, 1960), p. 127
A.H. Harker: J. Phys. C92273 (1976)
A.Y.S. Kung, A.B. Kunz, J. M. Vail: Phys. Rev. B263352, (1982)
R.F. Wood, U. Opik: Phys. Rev.179783 (1969)
J.-M. Spaeth: Z. Phys.192107 (1966)
J.-M. Spaeth, M. Sturm: phys. stat. sol.42739 (1970)
J.-M. Spaeth, H. Seidel: phys. stat. sol. (b)46323 (1971)
J.-M. Spaeth: phys. stat. sol. (b)34171 (1969)
H. Katayama-Yoshida, A. Zunger: Phys. Rev. Lett.531256 (1984); Phys. Rev. B317877 (1985); Phys. Rev. B318317 (1985)
A. Zunger, U. Lindefelt: Phys. Rev. B26846 (1982); Phys. Rev. B271191 (1983); Physica117 B195 (1983)
F. Beeler, O.K. Andersen, M. Scheffler: Phys. Rev. Lett551498 (1985)
A. Fazzio, M.J. Caldas, A. Zunger: Phys. Rev. B303430 (1984)
F. Beeler, M. Scheffler: Mat. Sci. Forum38–41257 (1989)
G.W. Watkins: Physica (Amsterdam)117 B & 118 B9 (1983)
F.D.M. Haldane, P.W. Anderson: Phys. Rev. B132553 (1976)
V.N. Fleurev, K.A. Kikoin: J. Phys. C91673 (1984)
H. Overhof: Mat. Sci. Forum196–2011363 (1995)
D.A. vanWezep, C.A.J. Ammerlaan: J. Electron. Mater.14a863 (1985); D.A. vanWezep, T. Gregorkiewicz, E.G. Sieverts, C.A.J. Ammerlaan, Phys. Rev. B344511 (1985)
U. Gerstmann: private communication, 2001
R. K. Watts: Phys. Letters27A469 (1968)
H.-J. Schulz, J. Kreissl: Optical Materials4202 (1994)
D. M. Hofmann, priv. commun. (1995)
R. N. Schwartz, M. Ziari, S. Trivedi: Phys. Rev. B495247 (1994).
T. L. Estle, W. C. Holton: Phys. Rev.150159 (1966)
G.W. Ludwig, M.R. Lorenz: Phys. Rev.131601 (1963)
M.Z. Cieplak, M. Godlowski, J.M. Baranowski: phys. stat. sol. (b)70323 (1975)
J. Lambe, C. Kikuchi: Phys. Rev.1191256 (1960)
G. Brunthaler, U. Kaufmann, J. Schneider: J. Appl. Phys.562974 (1984)
H. Weihrich: Berechnungen der Hyperfeinwechselwirkungen tiefer Störstellen in Silizium mit Hilfe von Spindichten aus Ab-Initio-Gesamt energierechnun-gen. Doktoral Dissertation, Universität-GH Paderborn (1995)
H. Katayama-Yoshida, N. Hamada: in:I8th International Conference on the Physics of SemiconductorsSweden, edited by O. Engström, 895 (1986).
H. Katayama-Yoshida, N. Hamada: Phys. Rev. B35407 (1987)
E.G. Sieverts, D.A. van Wezep, R. van Kemp, C.A.J. Ammerlaan: Mat. Science Forum10 -12729, (1986)
J.J. van Kooten, E.G. Sieverts, C.A.J. Ammerlaan: Phys. Rev. B378949 (1988).
A. Fazzio, M. Caldas, A. Zunger: Phys. Rev. B32934 (1985)
G.D. Watkins, M. Kleverman, A. Thilderquist, H.G. Grimmeiss: Phys. Rev. Lett.671149 (1991)
J.W. Petersen, J. Nielsen: Appl. Phys. Lett.561122 (1991)
F.G. Anderson, F.S. Ham, G.D. Watkins: Phys. Rev. B453287 (1992)
F.G. Anderson: J. Phys. Cond. Matter34421 (1991)
F.G. Anderson, R.F. Milligan, G.D. Watkins: Phys. Rev. B453279 (1992)
N.T. Son, T. Gregorkiewicz, C.A.J. Ammerlaan: Phys. Rev. Lett.693185 (1992)
C.A.J. Ammerlaan, (1996) private communication
S. Greulich-Weber, P. Alteheld, J. Reinke, H. Weihrich, H. Overhof, J.-M Spaeth: Semicond. Sci. Technol.10977 (1995)
M. Höhne: phys. stat. sol. (b)99651 (1980); phys. stat. sol109525 (1982); phys. stat. sol. (b)138337 (1986); phys. stat. sol. (b)156325 (1989)
P. Alteheld, S. Greulich-Weber, J.-M. Spaeth, H. Weihrich, H. Overhof, M. Höhne: Phys. Rev. B524998 (1995)
H. Weihrich, H. Overhof, P. Alteheld, S. Greulich-Weber, J.-M. Spaeth: Phys. Rev. B525007 (1995)
W. Kohn: “Shallow Impurity States in Silicon and Germanium”, inSolid State Physicseds F. Seitz and D. Turnbull, Vol. 5 (Academic Press, New York, 1960), p. 1
A.K. Ramdas, S. Rodriguez: Rep. Prog. Phys.441297 (1981)
M.T. Bennebroek, A. Arnold, O.G. Poluektov, P.G. Baranov, J. Schmid: Phys. Rev. B5411 276, (1996)
W.B. Fowler: phys. stat. sol. (b)52591, (1972)
H. Overhof, U. Gerstmann: Phys. Rev. B6212 585, (2000)
W. Kohn, J. M. Luttinger: Phys. Rev.971721 (1955); Phys. Rev.98915 (1955)
R.A. Faulkner: Phys. Rev.184713 (1969)
R.L. Aggarwal, A. K. Ramdas: Phys. Rev.140Al246 (1965)
H. Fritzsche: Phys. Rev.1251560 (1962)
E.B. Hale, R.L. Mieher: Phys. Rev.184739 (1969); Phys. Rev.184751 (1969)
A. Baldereschi: Phys. Rev. B 1, 4673 (1970)
S.T. Pantelides: Rev.Mod. Phys.50797 (1978)
J.L. Ivey, R.L. Mieher: Phys. Rev. Lett.29176 (1972)
J.L. Ivey, R.L. Mieher: Phys. Rev. B 11, 822 (1975); Phys. Rev. B 11, 849 (1975)
R.G. Shulman, B.J. Wyluda: Phys. Rev.1131127 (1956)
G. Feher: Phys. Rev. 114, 1219 (1959)
E.G. Sieverts: J. Phys. C 14, 2217 (1981)
S. Greulich-Weber: phys. stat. sol (a) 162, 95 (1997)
G. Dresselhaus, A.F. Kip, C. Kittel: Phys. Rev. 98, 368 (1955)
C. Kittel, A.H. Mitchell: Phys. Rev. 96, 1488 (1954)
J.M. Luttinger, W. Kohn: Phys. Rev. 97, 869 (1955); Phys. Rev. 97, 883 (1955)
J.M. Luttinger: Phys. Rev. 102, 1030 (1956)
A. Baldereschi, N. O. Lipari: Phys. Rev. B 9, 1525 (1974);Proc.13th Int. Conf. Phys. Semic.ed. by F. G. Fumi (Tipografia Marves, Rome), p. 595 (1976)
R.L. Aggarwal: Solid State Comm. 2, 1963 (1964)
R.L. Aggarwal, P. Fischer, V. Mourzine, A.K. Ramdas: Phys. Rev. 138, A882, (1965)
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Spaeth, JM., Overhof, H. (2003). Theoretical ab initio Calculations of Hyperfine Interactions. In: Point Defects in Semiconductors and Insulators. Springer Series in Materials Science, vol 51. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-55615-9_8
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