One-electron and two-electron polarization potentials were used to model core-excitation effects with a polarizability α = 0.28 a03 and a cut-off radius r0 = 1.3a0, where a0 is the Bohr radius. A set of one-electron orbitals with orbital angular momentum l 3 was obtained by diagonalizing ...
The search for the stable atomic configuration was carried out using an iterative method for the numerical optimization of the total energy, which was continued until any component of the force at any atom was higher than 10−4 Ryd/Bohr, and the energy difference was 7 × 10−6 Ry = ...
Alternatively, it could be the length of a magnetic interaction or the Bohr radius of a bound exciton. The spatial extensions of microstructural defects provide other examples of characteristic lengths, e.g., the width of magnetic domain walls, the width of antiphase boundaries, and the critical...
They also found that the enthalpy change normalized to the NP's surface area correlates with the value of the charge on the H atom for the metals Na, Mg, Al, Sc, Ti, and V, whereas Li deviates significantly from this trend. For Mg and Na, (δ∆H0)sur is positive, meaning that ...