Muffin-Tin radiusRare earth nitriteQuantum mechanical calculations based on density functional theory and a generalized gradient approximation (GGA) have been used to study the structural properties of YbN. Its predicted unit cell lattice parameter in NaCl (B1) structure is 4.7810? and in CsCl (B2...
In particular, once the phase shifts have been calculated for the real potential, the radius R in these pseudopotentials is a disposable parameter. A set of rules is proposed for the best choice of R, a matter which is especially important at energies above 1-2 ryd such as are used in ...
It has been found that grad V is the most suitable form for the numerical calculation while the other forms can yield substantial errors for both transition and simple metals when the core energy amounts few Rydbergs and the amplitude of the core function reaches at the muffin-tin radius 10...
We demonstrate that for all structures considered here, potential sphere radii around and slightly larger than the average Wigner�CSeitz radius (w) yield accurate total energy results whereasSvalues smaller thanwgive large errors. It is shown that for converged total energies hard spheres with ...
They are related by expressions involving the amplitudes of the wave functions and their logarithmic derivatives at the muffin-tin radius. The discussion and the numerical example show that the most appropriate form for the numerical calculation turns out to be the matrix element of the gradient of...
It has been found that grad V is the most suitable form for the numerical calculation while the other forms can yield substantial errors for both transition and simple metals when the core energy amounts few Rydbergs and the amplitude of the core function reaches at the muffin-tin radius 10...
We demonstrate using a simple model that in the frame of muffin-tin - like\npotential non-physical peculiarities appear in molecular photoionization\ncross-sections that are a consequence of jumps in the potential and its first\nderivative at some radius. The magnitude of non-physical effects is...
molecular photoionizationWe demonstrate, using a simple model, that, in the frame of muffin-tin-like potential, non-physical peculiarities appear in molecular photoionization cross-sections that are a consequence of "jumps" in the potential and its first derivative at some radius. The magnitude of ...
The total energy changes drastically when radius or position of the outer sphere are varied. Equilibrium distances strongly depend on the choice of the atomic sphere radii and always are calculated too large, not due to the charge density approximation, but due to the potential approximation. In ...