This repository contains supporting information for the submitted manuscript 'Elucidating the carbochromism of K3[V(O2)4] with ab initio modeling'. All input files needed to reproduce the computational figures are provided herein. Calculations were carried out in the CASTEP 20.111 and OptaDOS 1.2.3802 software packages with different XC functionals and MP k-grid combinations (vide infra). Experimental diffuse reflectance spectra were collected at room temperature on a Jasco V-670 spectrophotometer.
Instructions for performing the color calculations and creating the PDOS/bandstructure plots are provided here
| Calculation | XC Functional | K3[V(O2)4] | K3[VO(O2)2(CO3)] | K[VO3] |
|---|---|---|---|---|
| Optimization | rSCAN | 3×3×3 | 3×3×3 | 4×2×4 |
| Bandstructure | PBE | 3×3×3 | 3×3×3 | 4×2×4 |
| PDOS/isosurfaces | rSCAN | 6×6×6 | 6×6×6 | 6×4×6 |
| Absorption | rSCAN | 6×6×6 | 6×6×6 | 6×4×6 |
.
├── computational/
│ │
│ ├── K3VO8/
│ │ ├── PDOS/ # Projected Density of States
│ │ │ ├── K3VO8.cell # PDOS castep input structure file
│ │ │ └── K3VO8.param # PDOS castep input parameter file
│ │ │
│ │ ├── absorption/
│ │ │ ├── K3VO8.cell
│ │ │ ├── K3VO8.param
│ │ │ └── K3VO8.odi # OptaDOS input file (run after castep is finished)
│ │ │
│ │ ├── bandstructure/ # Γ -> X -> P -> N -> Γ -> Z
│ │ │ ├── K3VO8.cell
│ │ │ └── K3VO8.param
│ │ │
│ │ └── optimization/
│ │ ├── K3VO8.cell
│ │ └── K3VO8.param
│ │
│ ├── K3VO5CO3/
│ │ ├── PDOS/
│ │ ├── absorption/
│ │ ├── bandstructure/ # Γ -> Y -> V -> Γ -> A -> M -> L -> V
│ │ └── optimization/
│ │
│ ├── KVO3/
│ │ ├── PDOS/
│ │ ├── absorption/
│ │ ├── bandstructure/ # Γ -> Y -> V -> Γ -> A -> M -> L -> V
│ │ └── optimization/
│ │
│ ├── orbital_colours.conf # color codes for the sumo PDOS plots
│ ├── plotting_commands.md # bash plotting commands for sumo
│ ├── Color_Calculate.ipynb # Jupyter Notebook with color calc. functions
│ └── simulated_spectra/ # DFT-derived spectra with various broadening schemes
│ ├── K3VO5CO3_adaptive.txt # adaptive broadening
│ ├── K3VO5CO3_fixed_01.txt # fixed width 0.1 eV gaussian broadening
│ ├── K3VO5CO3_fixed_02.txt # " 0.2 eV "
│ ├── K3VO5CO3_fixed_03.txt # " 0.3 eV "
│ ├── K3VO5CO3_fixed_04.txt # " 0.4 eV "
│ ├── K3VO8_adaptive.txt
│ ├── K3VO8_fixed_01.txt
│ ├── K3VO8_fixed_02.txt
│ ├── K3VO8_fixed_03.txt
│ ├── K3VO8_fixed_04.txt
│ ├── KVO3_adaptive.txt
│ ├── KVO3_fixed_01.txt
│ ├── KVO3_fixed_02.txt
│ ├── KVO3_fixed_03.txt
│ └── KVO3_fixed_04.txt
│
├── experimental/ # Experimental data gathered at room temperature with a Jasco V-670
│ ├── K3VO8_abs.csv # Kubelka-Munk absorbance, A = (1 - R)^2/(2R)
│ ├── K3VO8_reflect.csv # Diffuse reflectance
│ ├── K3VO4_abs.csv
│ ├── K3VO4_reflect.csv
│ ├── K3VO5CO3_abs.csv
│ ├── K3VO5CO3_reflect.csv
│ ├── KVO3_abs.csv
│ └── KVO3_reflect.csv
18 directories, 56 files
Make a copy of the entire repo with the following command in a terminal:
git clone https://github.com/tjz21/DAC_Color.gitor if you would just like a specific file:
wget [raw URL of specific file]GitHub repository maintained by Tim J. Zuehlsdorff, tim.zuehlsdorff@oregonstate.edu
