Theory of Solid
- 1 August 1960
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 119 (3), 968-980
- https://doi.org/10.1103/physrev.119.968
Abstract
A theoretical analysis is given of the properties of solid on the basis of: (1) a gas-phase Lennard-Jones "12-6" potential modified at small interatomic distances; (2) a Heitler-London type variational-trial wave function for all the atoms in the solid constructed from a properly antisymmetrized product of individual atom orbitals localized on the various lattice points; (3) a Dirac vector model to describe the symmetry energy with an exchange integral deduced from (1) and (2); (4) a spin-wave approximation at "low" temperatures and a Kramers-Opechowski approximation at "high" temperatures for calculation of the free energy of the nuclear spins; and (5) a Debye phonon model for the description of the vibrationally excited states of the solid. On this basis, calculated values at low pressures and temperatures ( atm; K) are presented for: (a) the cohesive energy per atom; (b) the root mean square deviation of an atom from its lattice site: ≅0.36×nearest neighbor distance; (c) the nuclear magnetic susceptibility which corresponds to an antiferromagnetic behavior with a "paramagnetic" Curie temperature K; (d) the variation (decrease) of with increasing pressure corresponding to a possible nuclear antiferromagnetic to nuclear ferromagnetic transition for atm; (e) the specific heat which exhibits an anomaly at K associated with the alignment of the nuclear spins; (f) the thermal expansion coefficient which becomes negative below about 0.6 °K; (g) the melting curve which is characterized by a minimum at K and a maximum at K. Comparison of the theory is made with available experimental data.
Keywords
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