Simulate luminescent properties of materials using the information from first-principles calculations.

For first-principles calculations

• Quantum ESPRESSO
• (ecalj)

For Phonon calculations

• Phonopy
• (Quantum ESPRESSO)
• (alamode)

For Python modules

• numpy
• matplotlib
• pathlib
• scipy
• subprocess
• yaml
• sklearn

Type the following command to install.

git clone https://github.com/saitoht/lumin.git

Before you use the program "lumin", you should activate the path by writing

export PATH=$PATH:$HOME/lumin

in ~/.bashrc file. After that, you should execute

source ~/.bashrc

to reflect the settings or exit the terminal once. Then, "lumin" command will be activated.

In the case of ZSH, you will see ~/.zshrc instead of ~/.bashrc. You can check which SHELL you are using by the following command.

echo $SHELL

For elastic moduli calculations

lumin -emod

I checked the results for cubic & hexagonal system. You should be careful if you calculate non-cubic system.

For phonon calculations

lumin -ph

For configuration coordinate diagram calculations

lumin -ccd

See examples directory

• Ex01: Elastic Moduli of Diamond
• Ex02: Phonon Calculation of GaAs
• Ex03: Configuration Coordinate Model of Ruby
• Ex04: Elastic Moduli of TiB2
• (Ex05: Multi-D CCD model from Phonon spectrum)
• Ex06: Anharmonic effects in 1D-CCD model
• (Ex07: Automatic evaluation of Elastic Moduli & Energy Band Gap)
• (Ex08: Raman process?)
• (Ex09: Detailed Analysis on Adiabatic Energy Curve)
• (Ex10: Luminescence from Charged Defects)
• (Ex11: Nephelauxetic effects)

For elastic moduli calculations

• M. Jamal, S. J. Asadabadi, I. Ahmad, H. A. R. Aliabad, Elastic constants of cubic crystals, Computational Materials Science 95 (2014) 592-599.
• A. H. Reshak, M. Jamal, DFT Calculation for Elastic Constants of Tetragonal Strucrure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic), Int. J. Electrochem. Sci., 8 (2013) 12252.
• Z. Zhang, Z. H. Fu, R. F. Zhang, D. Legut, and H. B. Guo, Anomalous mechanical strengths and shear deformation paths of Al2O3 polymorphs with high ionicity, RCS Advances.
• K. B. Panda, K. S. Ravi Chamdram, Determination of elastic constants of titanium diboride from first principles using FLAPW implementation of the density functional theory, Comp. Mater. Sci. (2006) 134.
• Y. Zhou, A. M. Tehrani, A. O. Oliynyk, A. C. Duke, & J. Brogch, Identifying an efficient, thermally robust inorganic phosphor host via machine learning, Nature Commn. 9 (2018) 4377.

For phonon calculations

• A. Alkauskas, B. B. Buckley, D. D. Awschalom, C. G. Van de Walle, First-principles theory of the luminescence for the triplet transition in diamond NV centres, New J. Phys. 16 (2014) 073026.

For configuration coordinate diagram

• M. A. Reshchikov & H. Morkoc, Luminescence properties of defects in GaN, J. Appl. Phys. 97 (2005) 061301.
• Y. Jia, A. Miglio, S. Ponce, M. Mikami, & X. Gonze, First-principles study of the luminescence of Eu2+-doped phosphors, PRB 96 (2017) 125132.

• ecalj version for emod
• automatic calculation of elastic modulus & band gap energy
• optical spectra at specific temperature, plot figures (correspondence in color & wavelength)
• Excitons, Polarons & Polaritons???
• Jahn-Teller effects?
• connection to eigloc code