Augusto De Lelis Araújo
DFT, k.p and ab-initio TB models; programming
I am a specialist in condensed matter physics and computational materials science. My focus lies in the development and application of first-principles methods and effective models, with a particular interest in investigating fundamental properties in low-dimensional nanostructured systems and developing efficient codes for high-throughput calculations.
Research
My research focuses on understanding the structural, electronic, and topological properties of 2D materials, semiconductors, confined topological phases, and van der Waals systems. I extensively utilize Density Functional Theory (DFT) through packages such as VASP, Quantum ESPRESSO, and SIESTA, in addition to non-equilibrium Green's functions (NEGF) to study electronic transport.
As the lead developer of the SAMBA tools (high-performance automation for the study of twisted bilayers) and VASProcar (DFT post-processing), and co-author of DFT2kp (automation in creating k.p models from DFT calculations), I am dedicated to creating software solutions that facilitate the interpretation of complex electronic structure data. My recent projects include the creation of a Twisted Bilayers Database and the study of topological transport in nanoribbons and ferromagnetic interfaces.
Experience
I am Brazilian, originally from Uberlândia (MG) — a region famous for producing high-quality cheeses, similar to the French tradition. I completed my entire academic training (Bachelor's, Master's, and PhD) at the Federal University of Uberlândia (UFU). Following my PhD, I held postdoctoral positions at UFU and subsequently at the Brazilian Center for Research in Energy and Materials (CNPEM).
Currently, I am a postdoctoral researcher at CNRS/CINaM (Marseille, France), working in the TSN department under the supervision of Prof. Dr. Aurélien Manchon, with a contract valid until March 2027.
Published papers:
●__M. G. O. Junior, A. L. Araujo, E. V. C. Lopes, and T. M. Schmidt. Weyl semimetal engineering by symmetry control in NiTe2. Applied Physics Letters 128, 113101 (2026). DOI: 10.1063/5.0293822
●__A. L. Araujo, P. H. Sofia, F. Crasto de Lima, A. Fazzio. A high-throughput framework and database for twisted 2D van der Waals bilayers. npj Computational Materials 12, 40 (2025). DOI: 10.1038/s41524-025-01892-z
●__G. Rodrigues-Junior, A. S. Vieira, A. L. Araujo, ..., J. B. S Mendes. Probing Dirac states in sputtered Bi2Se3 topological insulator thin films. Physical Review Materials 9, 094203 (2025). DOI: 10.1103/n468-31ql
●__M. A. Sandoval, R. L. H. Freire, A. L. Araujo, Carlos Mera Acosta, F. Crasto de Lima, A. Fazzio. Orbital filtering in edge-state transport of PbSe nanoribbons. Physical Review Materials 9, 094201 (2025). DOI: 10.1103/ttfc-9z7d
●__M. A. Toloza Sandoval, A. L. Araújo, F. Crasto de Lima, A. Fazzio. Transport fingerprints of helical edge states in Sierpiński tapestries. Physica E 165, 116097 (2025). DOI: 10.1016/j.physe.2024.116097
●__A. L. Araújo, F. Crasto de Lima, and A. Fazzio. Reentrant topological phase in half-Heusler compounds. Physical Review Materials 8, 124201 (2024). DOI: 10.1103/PhysRevMaterials.8.124201
●__A. L. Araújo, F. Crasto de Lima,C. H. Lewenkopf, and A. Fazzio. Design of spin-orbital-textures in ferromagnetic/topological insulator interfaces. Physical Review B 109, 085142 (2024). DOI: 10.1103/PhysRevB.109.085142
●__J. V. V. Cassiano and A. L. Araújo and P. E. Faria Junior and G. J. Ferreira. DFT2kp: Effective kp models from ab-initio data. SciPost Phys. Codebases 25 (2024). DOI: 10.21468/SciPostPhysCodeb.25
●__R. P. Maciel, A. L. Araújo, C. H. Lewenkopf, and G. J. Ferreira, Fabry-Pérot resonant vortexes and magnetoconductance in topological insulator constrictions with magnetic barriers. Physical Review B 103, 205124 (2021). DOI: 10.1103/PhysRevB.103.205124
●__A. L. Araújo, R. P. Maciel, R. G. F. Dornelas, D. Varjas, and G. J. Ferreira, Interplay between boundary conditions and Wilson’ smass in Dirac-like Hamiltonians. Physical Review B 100, 205111 (2020). DOI: 10.1103/PhysRevB.100.205111
●__A. L. Araújo, G. J. Ferreira, and T. M. Schmidt, Suppressed topological phase transitions due to nonsymmorphism in SnTe stacking. Scientific reports 8, 9452 (2018). DOI: 10.1038/s41598-018-27827-x
●__A. L. Araújo, E. O. Wrasse, G. J. Ferreira, and T. M. Schmidt, Topological nonsymmorphic ribbons out of symmorphic bulk. Physical Review B 93, 161101 (2016). DOI: 10.1103/PhysRevB.93.161101
Paper in preparation:
●__G. R. Gallo, R. Guedes, W. F. Inoch, G. Rodrigues-Junior, A. L. Araújo, E. V. C. Lopes, F. Crasto de Lima, L. N. Rodrigues, R. O. Cunha, A. Fazzio and J. B. S Mendes. Impact of MnTe Cluster Formation on the Structural, Electronic, and Magnetic Properties of MnBi₂Te₄ Thin Films Grown by Molecular Beam Epitaxy.
Non-peer-reviewed disclosure paper (Python3 code for analyzing DFT calculations):
●__A. L. Araújo and R. P. Maciel, VASProcar: Python tools for DFT calculations. Zenodo - CERN’s Data Centre and OpenAIRE, (2022). DOI: 10.5281/zenodo.6343960