First-Principles Calculation of the Bulk Modulus of Diamond
- 15 March 1970
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 1 (6) , 2574-2581
- https://doi.org/10.1103/physrevb.1.2574
Abstract
A Hartree-Fock-Slater calculation of the total crystal energy of diamond is performed using the orthogonalized-plane-wave (OPW) method. Half of the electron-electron interaction energy is subtracted from the one-electron value so that these terms are counted once. The full OPW wave function is used to calculate the electron-electron interaction. The results for the equilibrium lattice constant, bulk modulus, and cohesive energy are in excellent agreement with experiment.Keywords
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