rmsd_parameterization

Matlab implementation of Cao, H. X., & Peng, L. M. (1999). Parameterization of the temperature dependence of the Debye-Waller factors

This class provides a convenient way to estimate Debye-Waller factors (B) and root mean squared displacements (u) for many elemental Crystals and some Compounds. It is using the data and formulas of: Cao, H. X., & Peng, L. M. (1999). Parameterization of the temperature dependence of the Debye-Waller factors. Acta Crystallographica Section A: Foundations of Crystallography, 55(5), 926–932. https://doi.org/10.1107/s0108767399005176

The class has two public functions:

tfm_rmsd.plot_DW_T % Plot B and u over T for a given crystaltfm_rmsd.rmsd_at_T % Return B and u for a crystal at given temperature

tfm_rmsd.rmsd_at_T

Returns the root mean squared displacement u, the Debye-Waller factor B and the lattice type for a set of given Crystals and Temperatures (in Kelvin)

Syntax:

[u, B, st] =tfm_rmsd.rmsd_at_T(crystal,T)
[u, B, st] =tfm_rmsd.rmsd_at_T({crystl1, crystal2, ...}, [T1, T2, ...])

Examples:

[u, B, st] =tfm_rmsd.rmsd_at_T('Fe',290)
u =0.06540.0850
B =0.33790.5706
st = {'Fe B.c.c.'}
{'Fe F.c.c.'}
[u, B, s] =tfm_rmsd.rmsd_at_T({'ZnS','ZnTe'},100:100:400)
u =0.06360.08160.09720.11120.06460.08670.10480.12060.06600.09090.11070.12760.07900.10780.13100.1509
B =0.31950.52510.74630.97680.32970.59330.86741.14760.34440.65280.96721.28490.49330.91841.35451.7969
s =
{'ZnS S' }
{'ZnS Zn' }
{'ZnTe Te'}
{'ZnTe Zn'}

tfm_rmsd.plot_DW_T(crystal, T_range)

Plots the root mean squared displacement u, and the Debye-Waller factor B for a given set of crystals and (optional) Temperature range (in Kelvin) and (optionally) returns the figure handle.

Syntax:

tfm_rmsd.plot_DW_T(crystl, [T_minT_max])
tfm_rmsd.plot_DW_T({crystl1, crystal2, ...}, [T_min T_max])

Examples:

tfm_rmsd.plot_DW_T('Pt')
tfm_rmsd.plot_DW_T('Pt', [290600])
tfm_rmsd.plot_DW_T({'GaAs','SiC'})