Structural, Morphological, and Optical Properties of Sr-Doped CuO Thin Films: Experimental and First-Principles Analysis

# README ## Project Overview This project contains WIEN2k output files generated for **CuO** and various **supercells** with different doping levels. Calculations use either **TB-mBJ** potential or **PBE-GGA** functional. Data includes band structures, density of states (DOS), and optical properties. --- ## Project Structure ``` ./CuO/├── mbj/ # Results using TB-mBJ potential├── pbe-gga/ # Results using PBE-GGA functional└── structure/ # CuO structure file ./SuperCell122/├── [Doping%]/mbj/ # TB-mBJ results├── [Doping%]/pbe-gga/ # PBE-GGA results└── structure/ # SuperCell 1x2x2 structure file ./SuperCell123/├── [Doping%]/mbj/ # TB-mBJ results└── structure/ # SuperCell 1x2x3 structure file ./SuperCell223/├── [Doping%]/mbj/ # TB-mBJ results at each doping level (2%, 4%, 6%, 8%)└── structure/ # SuperCell 2x2x3 structure file ``` --- ## File Descriptions | File Name | Description || ---------------------------------- | ------------------------------------------------------ || `*.struct` | Crystal structure input file || `*.spaghetti_ene` | Band structure eigenvalues || `*.dos1`, `*.dos2`, `*.dos3` | Partial and total density of states || `*.dos1ev`, `*.dos2ev`, `*.dos3ev` | DOS energy values in electronvolts (eV) || `*.reflectivity` | Reflectivity spectrum || `*.refraction` | Refractive index spectrum || `*.absorp` | Optical absorption coefficient || `*.epsilon` | Complex dielectric function (real and imaginary parts) || `*.eloss` | Electron energy loss spectrum | --- ## Notes * `cuo-.*` files relate to pure CuO calculations.* `supercell-*.*` files relate to doped supercells with varying doping levels: * 2%, 4%, 6%, 8% * `supercell-2.*`, `supercell-3.*`, `supercell-5.*` — internal numbering identifiers for different supercells (1x2x2, 1x2x3, 2x2x3).* Files in each doping subfolder represent optical, electronic, and structural properties computed at that doping level. --- ## Usage * Plot band structures using `*.spaghetti_ene`.* Analyze DOS from `*.dos*` files.* Optical property analysis using: * `*.reflectivity` * `*.refraction` * `*.absorp` * `*.epsilon` * `*.eloss`* Structural information is in `*.struct`.