Stress: Concepts and Applications
The stress theorem determines the stress from the electronic ground state of any quantum system with arbitrary strains and atomic displacements. We derive this theorem in reciprocal space, within the local-density-functional approximation. The evaluation of stress, force and total energy permits, among other things, the determination of complete stress-strain relations including all microscopic internal strains. We describe results of ab-initio calculations for Si, Ge, and GaAs, giving the equilibrium lattice constant, all linear elastic constants cij and the internal strain ζ.
KeywordsInternal Strain Schrodinger Equation Equilibrium Lattice Constant Bond Charge Irreducible Brillouin Zone
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