Derivation of interionic potentials using embedded quantum-mechanical clusters: Cation and anion impurities in MgO
- 1 March 1990
- journal article
- Published by Springer Nature in Journal of Materials Research
- Vol. 5 (3) , 623-628
- https://doi.org/10.1557/jmr.1990.0623
Abstract
The ICECAP methodology is used to derive interionic potentials of some cation and anion impurities in MgO, namely, Li+, Na+, K+, Be2+, H−, S2−, and O2−. Analysis is given of the defect energies obtained by using the derived impurity potentials. Based on the available experimental data, comparison is made to justify the reliability of the derived impurity potential for Be2+. The calculated activation energy for Be2+ diffusion comes out to be 1.54 eV as compared to the experimental value of 1.60 eV, which is considered to be very satisfactory.Keywords
This publication has 13 references indexed in Scilit:
- Impurity potentials derived from embedded quantum clusters: Ag+and Cu+transport in alkali halidesJournal of Physics: Condensed Matter, 1989
- Excitonic states in pure and impurity-doped magnesium oxidePhysical Review B, 1989
- Electronic structure of lithium beryllium hydridePhysical Review B, 1989
- Perturbation-theory method of calculating the energies and excitation energies of atomic, molecular, and solid-state systemsPhysical Review B, 1986
- Calculations of two- and three-body dispersion coefficients for ions in crystalsMolecular Physics, 1985
- Hartree-Fock cluster computations of defect and perfect ionic crystal propertiesPhysica B+C, 1985
- Study of defect structure of calcium sulphidePhilosophical Magazine Part B, 1984
- Cation Diffusion in Single Crystal MgO up to 2500 °CPhysica Status Solidi (b), 1973
- Theory of the Dielectric Constants of Alkali Halide CrystalsPhysical Review B, 1958
- The Van Der Waals Forces in GasesPhysical Review B, 1931