This final project presents a comprehensive first-principles investigation of Aluminum Antimonide (AlSb), a III–V semiconductor with applications in high-speed electronics, optoelectronics, infrared sensing, and radiation detection. Using density functional theory (DFT), the work systematically explores how crystal structure, exchange–correlation functional choice, spin–orbit coupling, and hybrid methods influence AlSb’s structural stability and electronic properties.

Goals

Identify the most stable crystal structure of AlSb among CsCl, NaCl, and zincblende phases.
Quantitatively compare lattice constants, cohesive energy, and bulk modulus against experimental data.
Analyze band structure and density of states (DOS) to determine the nature of the band gap.
Evaluate the impact of spin–orbit coupling and hybrid DFT (HSE06) on band gap accuracy.

Features

First-principles DFT simulations in FHI-aims, using numeric atom-centered orbitals to model AlSb crystal stability and electronic structure.
Comparative phase analysis (CsCl, NaCl, zincblende) via cohesive energy–volume curves and equation-of-state fitting, with results post-processed using custom Python scripts.
Electronic band structure and DOS calculations using GGA and hybrid functionals (PBE, HSE06), including spin–orbit coupling and high-symmetry k-point paths defined directly in FHI-aims.
High-performance computing workflow executed on a SLURM-managed cluster using Bash submission scripts, MPI parallelization, and scalable k-point sampling.

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Specific Contributions

Independently executed an end-to-end DFT analysis pipeline, spanning free-atom calculations, structural optimization, and electronic property evaluation.
Validated zincblende AlSb as the stable phase and benchmarked structural and electronic properties against experimental data, identifying functional-dependent tradeoffs.
Improved band gap prediction accuracy by incorporating spin–orbit coupling and hybrid DFT (HSE06), demonstrating their impact on semiconductor modeling fidelity.