% =====================================================================
%  Bruma: referências para citar o software, o TCC e a dissertação
%  Bruno H. D. Macedo — brunohdmacedo.tech — ORCID 0000-0002-8152-0950
%
%  O TCC, o artigo da RBIC e a base de dados foram conferidos nas fontes
%  oficiais (DSpace UNILA, RBIC e Mendeley Data). Os campos marcados com
%  "CONFIRA" ainda precisam ser verificados.
% =====================================================================

% ---------------------------------------------------------------------
%  Contribuições do autor
% ---------------------------------------------------------------------

% Software (BibTeX clássico). Com biblatex, troque o tipo "misc" por "software".
@misc{macedo2026bruma,
  author       = {Macedo, Bruno Henrique Dourado},
  title        = {Bruma: análise de estrutura de bandas, {DOS}, {PDOS}, densidade de carga, defeitos e termodinâmica a partir de cálculos {CASTEP}},
  year         = {2026},
  version      = {1.0.0},
  howpublished = {\url{https://brunohdmacedo.tech/bruma/}},
  url          = {https://brunohdmacedo.tech/bruma/},
  note         = {Software livre (navegador e Python). Código-fonte: \url{https://github.com/brunohdmacedo/bruma-dft}},
}

% Trabalho de Conclusão de Curso (Bacharelado em Engenharia Física), DSpace UNILA (2025-08-20)
@misc{macedo2025tcc,
  author       = {Macedo, Bruno Henrique Dourado},
  title        = {Influência de defeitos substitucionais nas propriedades estruturais, eletrônicas, termodinâmicas e de armazenamento do hidreto {MgH$_2$}: uma abordagem \textit{ab initio}},
  year         = {2025},
  howpublished = {Trabalho de Conclusão de Curso (Bacharelado em Engenharia Física), Universidade Federal da Integração Latino-Americana (UNILA), Foz do Iguaçu},
  url          = {https://dspace.unila.edu.br/items/8db3836e-925d-422f-9cd2-6ff3f9f02080},
  note         = {Orientador: Rodrigo Santos da Lapa. Disponível no repositório institucional DSpace UNILA},
}

% Artigo: Revista Brasileira de Iniciação Científica (publicado em 2024-04-05)
@article{macedo2024rbic,
  author  = {Macedo, Bruno Henrique Dourado and Zalewski, Willian},
  title   = {Processamento automático de curvas de luz para a identificação de exoplanetas por meio de algoritmos de aprendizado de máquina},
  journal = {Revista Brasileira de Iniciação Científica},
  volume  = {11},
  pages   = {e024021},
  year    = {2024},
  url     = {https://periodicoscientificos.itp.ifsp.edu.br/index.php/rbic/en/article/view/1403},
}

% Base de dados: Mendeley Data (publicada em 2024-07-15, versão 3)
@misc{macedo2024dataset,
  author       = {Macedo, Bruno Henrique Dourado and Zalewski, Willian},
  title        = {Dataset\_Machine\_Learning\_Exoplanets\_2024},
  year         = {2024},
  version      = {3},
  publisher    = {Mendeley Data},
  howpublished = {Mendeley Data, v3},
  doi          = {10.17632/wctcv34962.3},
  url          = {https://doi.org/10.17632/wctcv34962.3},
}

% Dissertação de mestrado (em andamento)
% CONFIRA: título definitivo e ano de defesa.
@mastersthesis{macedo2027dissertacao,
  author       = {Macedo, Bruno Henrique Dourado},
  title        = {Influência de defeitos substitucionais no {MgH$_2$}: uma abordagem \textit{ab initio}},
  school       = {Programa de Pós-Graduação em Física Aplicada (PPGFISA), Universidade Federal da Integração Latino-Americana (UNILA)},
  address      = {Foz do Iguaçu, PR},
  year         = {2027},
  type         = {{Dissertação (Mestrado em Física Aplicada)}},
  note         = {Em andamento. Orientador: J. R. C. Salgado; coorientador: R. S. da Lapa. Bolsa CNPq},
}

% Trabalho apresentado em evento. CONFIRA: título completo (abreviado no site)
% e nome completo do terceiro autor (no site aparece só "Carvalho").
@inproceedings{macedo2025efatf,
  author       = {Macedo, Bruno Henrique Dourado and Lapa, Rodrigo Santos da and Carvalho},
  title        = {Influência de defeitos substitucionais no hidreto {MgH$_2$}: uma abordagem \textit{ab initio}},
  booktitle    = {2º Encontro de Física Aplicada na Tríplice Fronteira},
  address      = {Foz do Iguaçu, PR},
  year         = {2025},
}

% ---------------------------------------------------------------------
%  Métodos e programas usados pelo Bruma
% ---------------------------------------------------------------------

@article{clark2005castep,
  author  = {Clark, Stewart J. and Segall, Matthew D. and Pickard, Chris J. and Hasnip, Phil J. and Probert, Matt I. J. and Refson, Keith and Payne, Mike C.},
  title   = {First principles methods using {CASTEP}},
  journal = {Zeitschrift für Kristallographie},
  volume  = {220},
  number  = {5--6},
  pages   = {567--570},
  year    = {2005},
  doi     = {10.1524/zkri.220.5.567.65075},
}

@article{perdew1996pbe,
  author  = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias},
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}

@article{monkhorst1976,
  author  = {Monkhorst, Hendrik J. and Pack, James D.},
  title   = {Special points for {Brillouin}-zone integrations},
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}

@article{setyawan2010,
  author  = {Setyawan, Wahyu and Curtarolo, Stefano},
  title   = {High-throughput electronic band structure calculations: Challenges and tools},
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}

@article{mulliken1955,
  author  = {Mulliken, Robert S.},
  title   = {Electronic Population Analysis on {LCAO--MO} Molecular Wave Functions. {I}},
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}

@article{segall1996,
  author  = {Segall, Matthew D. and Shah, Rickesh and Pickard, Chris J. and Payne, Mike C.},
  title   = {Population analysis of plane-wave electronic structure calculations of bulk materials},
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}

@article{robinson1971,
  author  = {Robinson, Keith and Gibbs, Gerald V. and Ribbe, Paul H.},
  title   = {Quadratic Elongation: A Quantitative Measure of Distortion in Coordination Polyhedra},
  journal = {Science},
  volume  = {172},
  number  = {3983},
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  year    = {1971},
  doi     = {10.1126/science.172.3983.567},
}

@article{baur1974,
  author  = {Baur, Werner H.},
  title   = {The geometry of polyhedral distortions. Predictive relationships for the phosphate group},
  journal = {Acta Crystallographica Section B},
  volume  = {30},
  number  = {5},
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  year    = {1974},
  doi     = {10.1107/S0567740874004560},
}

@article{hoppe1979,
  author  = {Hoppe, Rudolf},
  title   = {Effective coordination numbers ({ECoN}) and mean fictive ionic radii ({MEFIR})},
  journal = {Zeitschrift für Kristallographie},
  volume  = {150},
  pages   = {23--52},
  year    = {1979},
  doi     = {10.1524/zkri.1979.150.1-4.23},
}

@article{cordero2008,
  author  = {Cordero, Beatriz and Gómez, Verónica and Platero-Prats, Ana E. and Revés, Marc and Echeverría, Jorge and Cremades, Eduard and Barragán, Flavia and Alvarez, Santiago},
  title   = {Covalent radii revisited},
  journal = {Dalton Transactions},
  number  = {21},
  pages   = {2832--2838},
  year    = {2008},
  doi     = {10.1039/B801115J},
}

@article{voronoi1908,
  author  = {Voronoi, Georges},
  title   = {Nouvelles applications des paramètres continus à la théorie des formes quadratiques. {Deuxième} mémoire},
  journal = {Journal für die reine und angewandte Mathematik},
  volume  = {134},
  pages   = {198--287},
  year    = {1908},
  doi     = {10.1515/crll.1908.134.198},
}

@article{gellatly1982,
  author  = {Gellatly, B. J. and Finney, J. L.},
  title   = {Characterisation of models of multicomponent amorphous metals: The radical alternative to the {Voronoi} polyhedron},
  journal = {Journal of Non-Crystalline Solids},
  volume  = {50},
  number  = {3},
  pages   = {313--329},
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  doi     = {10.1016/0022-3093(82)90093-X},
}

@article{henkelman2006,
  author  = {Henkelman, Graeme and Arnaldsson, Andri and Jónsson, Hannes},
  title   = {A fast and robust algorithm for {Bader} decomposition of charge density},
  journal = {Computational Materials Science},
  volume  = {36},
  number  = {3},
  pages   = {354--360},
  year    = {2006},
  doi     = {10.1016/j.commatsci.2005.04.010},
}

@article{momma2011vesta,
  author  = {Momma, Koichi and Izumi, Fujio},
  title   = {{VESTA 3} for three-dimensional visualization of crystal, volumetric and morphology data},
  journal = {Journal of Applied Crystallography},
  volume  = {44},
  number  = {6},
  pages   = {1272--1276},
  year    = {2011},
  doi     = {10.1107/S0021889811038970},
}

@article{rutter2018c2x,
  author  = {Rutter, M. J.},
  title   = {{C2x}: A tool for visualisation and input preparation for {CASTEP} and other electronic structure codes},
  journal = {Computer Physics Communications},
  volume  = {225},
  pages   = {174--179},
  year    = {2018},
  doi     = {10.1016/j.cpc.2017.12.008},
}

@article{ganose2018sumo,
  author  = {Ganose, Alex M. and Jackson, Adam J. and Scanlon, David O.},
  title   = {sumo: Command-line tools for plotting and analysis of periodic \textit{ab initio} calculations},
  journal = {Journal of Open Source Software},
  volume  = {3},
  number  = {28},
  pages   = {717},
  year    = {2018},
  doi     = {10.21105/joss.00717},
}

@article{freysoldt2014,
  author  = {Freysoldt, Christoph and Grabowski, Blazej and Hickel, Tilmann and Neugebauer, Jörg and Kresse, Georg and Janotti, Anderson and Van de Walle, Chris G.},
  title   = {First-principles calculations for point defects in solids},
  journal = {Reviews of Modern Physics},
  volume  = {86},
  number  = {1},
  pages   = {253--305},
  year    = {2014},
  doi     = {10.1103/RevModPhys.86.253},
}

@article{vandewalle2004,
  author  = {Van de Walle, Chris G. and Neugebauer, Jörg},
  title   = {First-principles calculations for defects and impurities: Applications to {III}-nitrides},
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  volume  = {95},
  number  = {8},
  pages   = {3851--3879},
  year    = {2004},
  doi     = {10.1063/1.1682673},
}

@article{sakintuna2007,
  author  = {Sakintuna, Billur and Lamari-Darkrim, Farida and Hirscher, Michael},
  title   = {Metal hydride materials for solid hydrogen storage: A review},
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  volume  = {32},
  number  = {9},
  pages   = {1121--1140},
  year    = {2007},
  doi     = {10.1016/j.ijhydene.2006.11.022},
}

@book{chase1998janaf,
  author    = {Chase, Malcolm W.},
  title     = {{NIST-JANAF} Thermochemical Tables},
  edition   = {4},
  series    = {Journal of Physical and Chemical Reference Data, Monograph 9},
  publisher = {American Institute of Physics},
  address   = {Woodbury, NY},
  year      = {1998},
}

@article{harris2020numpy,
  author  = {Harris, Charles R. and Millman, K. Jarrod and van der Walt, Stéfan J. and others},
  title   = {Array programming with {NumPy}},
  journal = {Nature},
  volume  = {585},
  pages   = {357--362},
  year    = {2020},
  doi     = {10.1038/s41586-020-2649-2},
}

@article{hunter2007matplotlib,
  author  = {Hunter, John D.},
  title   = {Matplotlib: A {2D} Graphics Environment},
  journal = {Computing in Science \& Engineering},
  volume  = {9},
  number  = {3},
  pages   = {90--95},
  year    = {2007},
  doi     = {10.1109/MCSE.2007.55},
}

@misc{plotly2015,
  author       = {{Plotly Technologies Inc.}},
  title        = {Collaborative data science},
  year         = {2015},
  howpublished = {\url{https://plot.ly}},
  address      = {Montréal, QC},
}