Abstract
This paper is concerned with the accurate prediction of defect properties and processes by quantum methods, with emphasis on ionic systems. Such approaches are of especial value for situations where direct experiment is difficult because of timescale or of extremes of temperature or pressure. In most cases one has to solve an electronic structure problem coupled with a technique for including polarisation and distortion of the surrounding solid. Such polarisation terms can be large and even dominant, and usual simplistic approaches are insufficient. I discuss several aspects, all including use of empirical potentials, namely (i) strategies for combining electronic structure and distortion, (ii) classical calculations of quantum energies, and (iii) cases where one needs quantum dynamics. Examples are given for work expoiting codes developed at Harwell.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Baraff G, Kane EO, Schluter M (1980) Theory of the silicon vacancy: an Anderson negative U system. Phys Rev B21:5662–5686
Bartram RH, Stoneham AM (1985) Alternative forms for the Promoting Interaction in Non-Radiative Transitions. J Phys C18:L549–552
Bernolc J, Lipari NO, Pantelides ST, Scheffler M (1981) Theory of point defects and deep impurities in semiconductors. Inst of Phys Conf Se 59:1–20
Cade PE, Tasker PW, Stoneham AM (1984) The self-trapped hole in NaCl-type halides I. Phys Rev B30:4621–4639
Car R, Parrinello M (1985) Unified approach for molecular dynamics and density functional theory. Phys Rev Lett 55:2471–2474
Catlow CRA (1977) Defect properties of uranium dioxide. Proc Roy Soc A353:533–545
Catlow CRA, Stoneham AM (1983) Ionicity and covalency in solids. J Phys C16:4321–4338
Cochran W (1971) Lattice dynamics in the shell model. Crit Rev Sol St Sci 2:1–21
Dominguez Rodriguez A, Caistaing J, Marquez R (eds) (1984) Basic properties of binary oxides. University of Seville Press, Seville
Harding JH (1985) The calculation of the free energy of defects in calcium fluoride. Phys Rev B32:6861–6871
Harding JH (1986) Computer simulation of defect properties. Mat Res Soc Symp 60. In press
Harding JH (1979) Electronic structure of the V− and related centres. J Phys C12:3931–3940
Harding JH, Stoneham AM (1984) Calculations of hugoniots in ionic solids. J Phys C17:1179–1189
Harding JH, Stoneham AM (1982) Defect energies in ZnSe. J Phys C25:4649–4659
Harding JH, Harker AH, Keegstra PB, Pandey R, Vail JM, Woodward C (1985) Hartree Fock computations of defect and perfect ionic crystal properties. Physica 131 (B+C):151–157
Hayes W, Stoneham AM (1985) Defects and defect processes in non-metallic solids. John Wiley, New York
Hoare JP, Masri P, Tasker PW (1983) Surface vibrations of MgO. AERE Report R 10752
Larkins FP, Stoneham AM (1971) Lattice distortion near vacancies in diamond and silicon. J Phys C4:143–153, 154–163
Joosen W, Goovaerts E, Schoemaker D (1986) Polarised Raman study of phonon-modes perturbed by the off-center Li+ impurity in KCl. Phys Rev B34:1273–1276
Masri PM, Stoneham AM (1985) Recombination-enhanced processes modelled by molecular dynamics. J Electron Mater 14:187–193
Norgett MJ, Pathak AP, Stoneham AM (1977) The Electronic Structure of the V− centre. J Phys C10:555–565
Masri PM, Tasker PW (1985) Surface phonons and surface reconstruction in Ca-doped MgO. Surf Sci 149:209–215
Norgett MJ, Stoneham AM (1973) The self-trapped hole in alkaline earth fluorides I. J Phys C6:229–237
Sangster MJL, Atwood RM (1978) Interatomic potentials in alkali halides. J Phys C11:1541–1551
Sangster MJL, Stoneham AM (1980) Multiple charge states of transition metal ion impurities. Phil Mag B43:609–619
Sangster MJL, Stoneham AM (1982) Off-center Li in KCl: Infra red absorption in behaviour under pressure. Phys Rev B26:1026–1035
Sangster MJL, Stoneham AM (1984) Calculation of absolute diffusion rates in oxides. J Phys C17:6093–6104
Scheffler M, Vigneron JP, Bachelet G (1985) Total energy gradients and lattice distortions at point defects in semiconductors. Phys Rev B31:6541–6551
Schober HR, Stoneham AM (1985) Lattice dynamics and interstitial motion. Springer Proc Phys 10:149–154
Schober HR, Stoneham AM (1986) Quantum diffusion of light interstitials. Hyperfine Int, 31:141–146
Sempolinski DR, Kingery WD (1980) Ionic conductivity and magnesium vacancy mobility in magnesium oxide. J Am Ceram Soc 63:664–672
Sharma RR, Stoneham AM (1976) Theory of F +s Surface centre in MgO. J Chem Soc (Farad II) 72:913–919
Stoneham AM (1975) Theory of defects in solids. Oxford University Press
Stoneham AM (1977) Non-classical diffusion processes. J Nucl Mat 69/70:109–116
Stoneham AM (1981) Non radiative transitions. Rep Prog Phys 44:1251–1295
Stoneham AM (1984) Electron-Phonon interaction and defect processes in laser materials. In: Hammerling P, Bugar A, Pinto A (eds) Springer Series in Optical Sciences 47:190–198
Stoneham AM (1985) Electronic processes in ionic semiconductors. AERE M 3253
Stoneham AM, Bartram RH (1970) Polarisation and distortion near colour centres. Phys Rev B2:3403–3415
Stoneham AM, Harding JH (1986) Interatomic potentials in ionic solids. Ann Rev Phys Chem 37:53–80
Torres VJB, Masri PM, Stoneham AM (1986) Extended Interstitial in silicon: a test of valence force calculations. Mat Sci Forum 11–12:73–78
Author information
Authors and Affiliations
Additional information
Paper from Conference on Quantum Theory and Experiment, July 1986
Rights and permissions
About this article
Cite this article
Stoneham, A.M. Quantitative modelling of defect processes in ionic crystals. Phys Chem Minerals 14, 401–406 (1987). https://doi.org/10.1007/BF00628816
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00628816