Abstract
The Linear Muffin Tin Orbital (LMTO) method is used to calculate the band structure and the cohesive energy of black phosphorus. The modelling of the structure includes cases where “empty spheres” have been added and which improve the results for a number of properties. From the total valence energies of black phosphorus and free phosphorus atoms the cohesive energy is calculated to be 0.426 and 0.245 Rydberg for the cases without and with empty spheres, respectively. These values can be compared with the experimental value of the heat of evaporation of phosphorus which is 0.253 Rydberg. Other quantities calculated are the equilibrium cell volume, the bulk modulus, and the radial electron charge density.
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