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Philosophical Magazine B Volume 51, 1985 - Issue 2: Theory of Localized Electronic States in Condensed Matter
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Original Articles

Calculations of interionic potentials in oxides

J. H. Harding Theoretical Physics Division, AERE Harwell, Oxfordshire, OX11 ORA, England
&
A. H. Harker Theoretical Physics Division, AERE Harwell, Oxfordshire, OX11 ORA, England
Pages 119-125 | Received 03 Sep 1984, Accepted 21 Sep 1984, Published online: 27 Sep 2006

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N.C. Pyper. (1990) Four Important Factors in the ab initio Determination of Accurate Inter-Ionic Potentials. Molecular Simulation 5:1-2, pages 23-81.
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RobinW. Grimes. (1990) The Effect of a Crystalline Environment on Calculated Electron Densities. Molecular Simulation 5:1-2, pages 9-22.
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P.W. Fowler. (1990) A User's Guide to Polarisabilities and Dispersion Coefficients for Ions in Crystals. Molecular Simulation 4:5, pages 313-330.
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JohnM. Vail. (1985) Localized states in ionic crystals. Philosophical Magazine B 51:2, pages 101-106.
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Articles from other publishers (21)

Daniel Spångberg, Daniel S. D. Larsson & David van der Spoel. (2011) Trajectory NG: portable, compressed, general molecular dynamics trajectories. Journal of Molecular Modeling 17:10, pages 2669-2685.
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Björn Herschend, Micael Baudin & Kersti Hermansson. (2006) Influence of Substrate Dynamics on CO−MgO(001) BondingUsing Molecular Dynamics Snapshots in Quantum-Chemical Calculations. The Journal of Physical Chemistry B 110:11, pages 5473-5479.
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Björn Herschend, Micael Baudin & Kersti Hermansson. (2004) A combined molecular dynamics+quantum mechanics method for investigation of dynamic effects on local surface structures. The Journal of Chemical Physics 120:10, pages 4939-4948.
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Scott M. WoodleyPeter D. BattleC. Richard A. CatlowJulian D. Gale. (2001) Development of a New Interatomic Potential for the Modeling of Ligand Field Effects. The Journal of Physical Chemistry B 105:29, pages 6824-6830.
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Kersti Hermansson, Micael Baudin, Bernd Ensing, Maria Alfredsson & Mark Wojcik. (1998) A combined molecular dynamics– ab initio study of H2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces . The Journal of Chemical Physics 109:17, pages 7515-7521.
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A. E. Nikiforov & S. Yu. Shashkin. (1997) Semiempirical model for calculating the lattice dynamics of the Jahn-Teller oxide La2CuO4. Physics of the Solid State 39:6, pages 981-986.
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Micael Baudin, Mark Wójcik & Kersti Hermansson. (1997) A molecular dynamics study of MgO (111) slabs. Surface Science 375:2-3, pages 374-384.
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A. I. Popov, E. A. Kotomin & M. M. Kuklja. (2006) Quantum chemical calculations of the electron center diffusion in MgO crystals. physica status solidi (b) 195:1, pages 61-66.
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H. Donnerberg & M. Exner. (1994) Derivation and application of ab initio – short-range effective pair potentials in shell-model simulations of and . Physical Review B 49:6, pages 3746-3754.
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Friedemann Freund, Minoru M. Freund & François Batllo. (1993) Critical review of electrical conductivity measurements and charge distribution analysis of magnesium oxide. Journal of Geophysical Research: Solid Earth 98:B12, pages 22209-22229.
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D Cárdenas-Garcia, E.R López-Téllez & C Ruiz-Mejía. (1993) Calculation of the Z1-center absorption bands. Journal of Physics and Chemistry of Solids 54:4, pages 457-464.
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D. Cárdenas‐García, E. R. López‐Téllez & C. Ruíz‐Mejía. (2006) Optical Absorption of the F d Center in KCl: Ca 2 + . physica status solidi (b) 175:1, pages 273-280.
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F. Batllo, R. C. LeRoy, K. Parvin, F. Freund & M. M. Freund. (1991) Positive holes in magnesium oxide. Correlation between magnetic, electric, and dielectric anomalies. Journal of Applied Physics 69:8, pages 6031-6033.
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C. Ruiz Mejriaaa. (1991) Study of the K band in alkali halides using the pseudopotential method . Physical Review B 43:9, pages 7288-7292.
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C Massobrio & M Meyer. (1991) Rigid-ion models for NiO and CoO: comparison between experimental and calculated thermal expansion. Journal of Physics: Condensed Matter 3:3, pages 279-284.
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H.J. Donnerberg, S.M. Tomlinson & C.R.A. Catlow. (1991) Defects in LiNbO3—II. Computer simulation. Journal of Physics and Chemistry of Solids 52:1, pages 201-210.
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J. H. Harding. 1991. Computer Simulation in Materials Science. Computer Simulation in Materials Science 159 182 .
J H Harding. (1990) Computer simulation of defects in ionic solids. Reports on Progress in Physics 53:11, pages 1403-1466.
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P. W. M. Jacobs. 1990. Diffusion in Materials. Diffusion in Materials 203 250 .
Minoru M. Freund, Friedemann Freund & François Batllo. (1989) Highly mobile oxygen holes in magnesium oxide. Physical Review Letters 63:19, pages 2096-2099.
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R. Rodríguez Mijangos & C. Ruíz Mejía. (1989) Study of the F band in mixed ionic crystals using discrete lattice models . Physical Review B 39:15, pages 11120-11124.
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