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Theory of Simulation Methods for Lattice and Defect Energy
Theory and Calculation of Defect Entropies
Characteristic Volumes of Point Defects in Ionic Crystals
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alkali anion Anion Frenkel anion vacancy applied approach approximation atoms basis set cation Catlow Chem cluster calculations cohesive energy configuration corresponding Coulomb covalent defect calculations defect energies defect properties described dielectric function diffusion dipole discussed in Chapter displacements distribution dopant effects electron density electron gas electronic structure empirical ensemble entropy equation equilibrium evaluation example F centre Figure fluorite formation energy free energy free energy difference Frenkel defects halides important impurities included initio interactions interatomic potentials interstitial ionic crystals ionic polarisability ions Jacucci lattice energy Mackrodt materials matrix methods molecular dynamics Norgett obtained orbitals oxides pair potential parameters particles perfect crystal perfect lattice perturbation phonon Phys point defects potential energy potential models predicted problem procedure pseudopotential recent region Sangster Schottky shell model short-range simulation solid Stoneham superionic surface Table techniques temperature theory thermodynamic transition metals unit cell vacancy formation valence values wavefunctions