This archive contains the code necessary to reproduce the results presented in the paper "Effects of Colored Disorder on the Heat Conductivity of SiGe Alloys from First Principles."

The codes require the installation of Quantum ESPRESSO and d3q for the ab initio calculations, along with several Python tools--such as kaldo and hydro_glasses.

For more details about the codes, visit:

The calculations are organized into the following consecutive parts:

  1. Ab Initio Calculations: Compute interatomic force constants (folder: 0_DFT).
  2. Thermal Conductivity Calculation: Analyze (virtual) crystals using the kaldo code (folder: 1_crystal). 2.1 Scattering Rates for Thermal Conductivity Calculation: generate ready-to-use interpolating functions for the scattering rates from precomputed data. See below for details. (folder: bw. command: cd bw/ ; python3 recreate_spline.py).
  3. Generation of Disordered Alloys: Create alloys with both uncorrelated and correlated disorder (folder: 2_disorder_alloy/generation_scripts).
  4. Post-Processing: Compute the Vibrational Dynamical Structure Factor, Raman spectroscopy data, and the thermal conductivity of the disordered alloys (folder: 2_disorder_alloy/post_processing).

Additionally, the archive includes:

  • README.md: This file.
  • plots/: Contains the raw data required to reproduce all the plots from the main text.
  • bw/: Provides pre-calculated interpolating functions (splines) for the inverse lifetimes of the vibrational modes, accounting for various scattering sources. These include anharmonic (temperature-dependent) scattering and mass-disorder scattering (derived from the Tamura perturbative formula and fits to the VDSF using the Haydock-Lanczos algorithm; see the paper for details). IMPORTANT: to make the splines available to the steps 2,3,4 you have to reconstruct the binary .pkl files from the .json data as explained in step 2.1.

Folder structure:

|-- 0_DFT
|-- 1_crystal
|-- 2_disorder_alloy
|-- bw
|-- plots
`-- README.md