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Murnaghan equation - PowerPoint PPT Presentation

Computing lattice constant, bulk modulus and equilibrium energies of solids

Computing lattice constant, bulk modulus and equilibrium energies of solids. Bulk Si Diamond structure. Information required to run a first-principles simulation. Number and species of the atoms in the unit cell,. Lattice vectors and lattice constants. Position of all the atoms.

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Murnaghan equation - PowerPoint PPT Presentation

Computing lattice constant, bulk modulus and equilibrium energies of solids