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Prof. Aldo Humberto Romero
Department of Physics and Astronomy
Eberly College of Arts and Sciences
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Publications

2023

Hai-Chen Wang, Jonathan Schmidt, Miguel A. L. Marques, Ludger Wirtz, Aldo H. Romero, Symmetry-based computational search for novel binary and ternary 2D materials, 2D Materials 10 (3), 035007, (2023).

Margaret Brown, Ricardo Ruvalcaba, Katherine Burzynski, Derek Winner, Krishnamurthy Mahalingam, Venkata Puli, Ryan Laing, Tobin Muratore, Jeff Brown, Kurt Eyink, Said Elhamri, Aldo H. Romero, Jonathan Guerrero-Sanchez, Joseph Corbett, and Amber Reed. Nucleation and Quantum Confinement of Nano-Platelet Bi2-Bi2Se3, J. Vac. Sci. & Tech. A 41, 043406 (2023).

Hai-Chen Wang, Ahmad W. Huran, Miguel A. L. Marques, Muralidhar Nalabothula, Ludger Wirtz, Zachary Romestan, Aldo H. Romero, Two-dimensional noble metal chalcogenides in the frustrated snub-square lattice, accepted in J. Chem. Phys. Lett.  (2023).

Marie Dumaz, Camila Romero-Boh\'orquez, Donald Adjeroh, and Aldo H. Romero, Topic Modeling in Density Functional Theory on Citations of Condensed Matter Electronic Structure Packages, accepted in Sci. Rep. (2023)

Uthpala Herath, Soumya S. Bhat, Vijay Singh, Hyowon Park, Aldo H. Romero, Stability and diffusion of oxygen vacancies in LaNiO3: a DMFT study, submitted (2023).

Nathaniel Wesnak, Soumya S. Bhat, and Aldo H. Romero, Structural exploration of low-energy Lennard-Jones-Gauss clusters with a genetic algorithm, submitted (2023).

Kamal Choudhary, Daniel Wines, Kevin F. Garrity, Aldo H. Romero, Jaron T. Krogel, Kayahan Saritas, Panchapakesan Ganesh, Paul R. C. Kent, Ben Blaiszik, Patrick Reiser, Pascal Friederich, Vishu Gupta, Ankit Agrawal, Pratyush Tiwary, Ichiro Takeuchi, Robert Wexler, Arun Mannodi-Kanakkithodi, Avanish Mishra, Mitchell Wood, Andrew Dale Rohskopf, Kangming Li, Jason Hattrick-Simpers, Adam J. Biacchi, Francesca Tavazza, Jarvis-leaderboard: A Comprehensive Benchmark of Materials Design Methods, submitted (2023).

Mauro Fava, William Lafargue-Dit-Hauret, Aldo H Romero, Eric Bousquet, Large and tunable spin-orbit effect of 6p orbitals through structural cavities in crystals, submitted (2023).

Meghan Prusinowski, Pedram Tavadze, Zachary Andrews, Logan Lang, Divyanjali Pulivendhan, Cedric Neumann,  Aldo H Romero, and Tatiana Trejos, Experimental results on data analysis algorithms for extracting and interpreting edge feature data for duct tape and textile physical fit, submitted  (2023). 

A. Tellez, Hu Xe, E. Bousquet, L. Witz, and Aldo H. Romero, Systematic determination of a material's magnetic ground state from first principles, submitted  (2023).

Vijay Singh, Uthpala Herath, Benny Wah, Soumya S Bhat, Aldo H. Romero, and Hyowon Park, Electronic Structure of Strongly Correlated f-electron rare-earth metals: DFT+DMFT Approach, submitted  (2023).

José D. Mella, Muralidhar Nalabothula, Francisco Muñoz, Karin M. Rabe, Ludger Wirtz, Sobhit Singh, Aldo H. Romero, Prediction of Novel BiS2-type Pnictogen Dichalcogenide Monolayers for Optoelectronics, submitted (2023).

S. Bhat, Vijay Singh, Uthpala Herath, Bilvin Varughese, Subramanian K. R. S. Sankaranarayanan, Hyowon Park, and Aldo H. Romero, Dynamical correlations leading to site and orbital selective Mott insulator transition in hydrogen doped SmNiO3, submitted (2023).

Barua, H. Liu, S. Knapp, S. Langelund Carrera, V. Mapara, D. Mandru, Z. Romestan, S.S. Bath, Aldo H. Romero, and D. Karaiskaj, Anisotropic exchange interactions in kagome lattice ferromagnets, submitted  (2023).

Zachary Romestan, Xu He, A. C. Garcia-Castro, Robbyn Trappen, Navid Mottaghi, Chih-Yeh Huang, Mikel Holcomb and Aldo H. Romero, Vacancy Effects in the Electronic and Magnetic Structure of La0.7Sr0.3MnO3 from First Principles and Experiment, submitted (2023).

2022

  • Amir Eskanlou, Qingqing Huang, Yann Foucaud, Michael Badawi, Aldo H. Romero, Effect of Al3+ and Mg2+ on the flotation of fluorapatite using fatty- and hydroxamic-acid collectors – A multiscale investigation, Applied Surface Science, 572, 151499 (2022).
  • T. Ford, T. Trejos, A.H. Romero and L. Arroyo, Implementing Machine Learning for the Identification and Classification of Compound and Mixtures in Portable Raman Instruments,  Chemical Physics Letters, 787, 139283 (2022).
  • Sobhit Singh, Aldo H. Romero, José D. Mella, Vitalie Eremeev, Enrique Muñoz, Anastassia N. Alexandrova, Karin M. Rabe, David Vanderbilt, and Francisco Muñoz, First-principles design of high-temperature phonon-mediated superconductivity in two-dimensional Dirac semimetal Mg2B4C2, npj Quantum Materials (2022)7:37 ; https://doi.org/10.1038/s41535-022-00446-6.
  • Wilfredo Ibarra-Hernández, A.C. Garcia-Castro, Alejandro Bautista-Hernández, Martin Salazar-Villanueva, Andrés Cantarero, and Aldo H. Romero, Modification of electronic and thermoelectric properties of InSe/GaSe superlattices by strain engineering, Physical Review Materials 6, (2) 025403 (2022).
  • H. Liu, E.M. Clements, L. Li, Z. Romestan, S. Bath, V. Mapara, A. Barua1, M.T. Trinh, M.-H. Phan, D. Arena, H. Srikanth, D. Mandrus, A.H. Romero and D. Karaiskaj, Elastically Induced Magnetization at Ultrafast Time Scales in a Chiral Helimagnet, Phys. Rev. B 106, 035103 (2022).
  • D. Torres-Amaris, A. Bautista-Hernandez, Rafael González-Hernández, A.H. Romero and A.C. Garcia-Castro, Anomalous Hall conductivity control in Mn3NiN antiperovskite by epitaxial strain along the kagome plane, Phys. Rev. B 106, 195113 (2022)
  • S. Gallego-Parra, E. Bandiello, A. Liang, E. Lora da Silva, P. Rodríguez-Hernández, A. Muñoz, A.H. Romero, C. Drasar, D. Errandonea, and F. J. Manjón, New polytype of layered topological semimetal GaGeTe with non-centrosymmetric structure, Materials Today Advances 16, 100309 (2022).
  • J. M. Duran-Pinilla, Aldo H. Romero, and A. C. Garcia-Castro, Chiral magnetism, lattice dynamics, and anomalous Hall conductivity in the novel V3AuN antiferromagnetic antiperovskite, Phys. Rev. Mat.6}, 126003 (2022).
  • V. Dovale-Farelo, Viviana, P. Tavadze, L. Lang, A. Bautista-Hernandez, and Aldo H. Romero. "Vickers hardness prediction from machine learning methods." Scientific Reports 12(1) 22475  (2022).

2021

  • Vijay Singh, Uthpala Herath, Benny Wah, Xingyu Liao, Aldo H. Romero, Hyowon Park, DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages, Computer Physics Communications 261 (2021): 107778 (2021).
  • Viviana Dovale-Farelo, Pedram Tavadze, Matthieu J. Verstraete, Alejandro Bautista-Hernández, and Aldo H. Romero, Exploring the Elastic and Electronic properties of Chromium Molybdenum Diboride alloys, Journal of Alloys and Compounds 866,  158885 (2021).
  • Mina Aziziha, Saeed Akbarshahi, Suresh Pittala, Sayandeep Ghosh, Rishmali Sooriyagoda, Aldo H. Romero, Subhash Thota, Alan D. Bristow, Mohindar S. Seehra, and Matthew B. Johnson, Identification of a Fe-Dependent Optical Mode in CuAl(1–x)FexO2, The Journal of Physical Chemistry C, 125(6), 3577-3583 (2021)
  • Logan Lang, Adam Payne, Irais Valencia Jaime, Matthieu J. Verstraete, Alejandro Bautista-Hern\'andez, and Aldo H. Romero, Assessing Nickel Titanium Binary Systems using Structural Search Methods and Ab Initio Calculations, J. Chem. Phys C, 125, 2, 1578–1591 (2021).
  • Sobhit Singh, Logan Lang, Viviana Dovale-Farelo, Uthpala Herath, Pedram Tavazohi, François-Xavier Coudert, and Aldo H. Romero, MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials, Computer Physics Communications 267, 108068 (2021).
  • J.S. Gelves-Badillo, Aldo H. Romero, and A. C. Garcia-Castro, Origin of the Ferroelectric Response in the Sr(Nb,Ta)O2N Oxynitrides, Physical Chemistry Chemical Physics, 23(32), 17142-17149 (2021). Selected as front page of the journal.
  • Marie Dumaz, Reese Boucher, Miguel A.L. Marques and Aldo H. Romero, Authorship and co-citation cultural nature in Density Functional Theory, Scientometrics, 126, 6681 (2021).
  • A.C. Garcia-Castro, Yanjun Ma, Zachary Romestan, Eric Bousquet, Cheng Cen, Aldo H. Romero, Engineering of Ferroic Orders in Thin Films by Anionic Substitution, Advanced Functional Materials, 2107135, (2021)
  • R.M. Dubrovin, A.C. Garcia-Castro, N.V. Siverin, N.N. Novikova, K.N. Boldyrev, Aldo H. Romero, and R.V. Pisarev, Incipient geometric lattice instability of cubic inorganic metal halide perovskites, Physical Review B, 104(14), 144304 (2021). Editor's suggestion.
  • Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, David S. Mebane, Wilfredo Ibarra-Hern\'andez, Matthew B Johnson , and Aldo H. Romero, Bayesian Calibration assisted by Markov Chain Monte Carlo sampling of the parameter space in DFT+ U: Applications on simple Fe compounds, NPJ Computational Physics, 7 (1) 182 (2021).
  •  S. Gallego-Parra, O. Gomis, R. Vilaplana, V.P. Cuenca-Gotor, D. Martínez-García, P. Rodríguez-Hernández, A. Muñoz, A.H. Romero, A. Majumdar, R. Ahuja, C. Popescu and F. J. Manjón, Pressure-induced order-disorder transitions in Beta-In2S3: an experimental and theoretical study of structural and vibrational properties, Phys. Chem.  Chem. Phys, 23 (41) 23625, Oct (2021). 

2020

  • Xavier Gonze, Bernard Amadon, Gabriel Antonius, Fr\'ed\'eric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A. L. Marques, Alexandre Martin, Cyril Martins, Henrique P. C. Miranda, Francesco Naccarato, Kristin Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H. Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete, Gilles Z\'erah and Josef W. Zwanziger, The ABINIT project: impact, environment and recent developments, Comp. Phys. Comm. 248, 107042 (2020) (https://doi.org/10.1016/j.cpc.2019.107042).
  • Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo H. Romero, PyProcar: A Python library for electronic structure pre/post-processing, Comp. Phys. Comm.  251, 107080 (2020). 10.1016/j.cpc.2019.107080
  • Aldo H. Romero, Douglas C. Allan, Bernard Amadon Gabriel Antonius, Thomas Applencourt, Lucas Baguet, Jordan Bieder, Francois Bottin, Johann Bouchet, Eric Bousquet, Fabien Bruneval, Guillaume Brunin, Damien Caliste, Michel Cote, Jules Denier, Cyrus Dreyer, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Francois Jollet, Gerald Jomard, Alexandre Martin, Henrique P. C. Miranda, Francesco Naccarato, Guido Petretto, Nicholas A. Pike, Valentin Planes, Sergei Prokhorenko, Tonatiuh Rangel, Fabio Ricci, Gian-Marco Rignanese, Miquel Royo, Massimiliano Stengel, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete, Julia Wiktor, Josef W. Zwanziger, Xavier Gonze, ABINIT: Overview, and focus on selected capabilities, J. Chem. Phys. 152, 124102 (2020).
  • J.A.  Zeledon Hernandez, Aldo H. Romero, P. Ren, X. Wen, Y. Li, and J. P. Lewis. "The structural information filtered features (SIFF) potential: Maximizing information stored in machine-learning descriptors for materials prediction." Journal of Applied Physics 127, no. 21 (2020): 215108.
  • J. Wingert, A. Singer, S.K.K. Patel, R. Kukreja, M.J. Verstraete, A.H. Romero, V. Uhlir, S. Festersen, D. Zhu, J.M. Glonia, H.T. Lemke, S. Nelson, M. Kozina, K. Rossnagel, B.M. Murphy, O.M. Magnussen, E.E. Fullerton, O.G. Shpyrko, Direct time-domain determination of electron-phonon coupling strengths in chromium , Phys. Rev. B 102, 041101(R) – Published 2 July 2020 (2020).
  • M. Aziziha, S. Akbarshahi, S. Ghosh, P. Pramanik, Rishamli Sooriyagoda, A.H. Romero, S. Thota, S. Pittala, Alan D. Bristow, M.S. Seehra, and M.B. Johnson, Optical Properties of Dilute CuAl1-xFexO2 Delafossite Alloys, in Frontiers in Optics / Laser Science, B. Lee, C. Mazzali, K. Corwin, and R. Jason Jones, eds., OSA Technical Digest (Optical Society of America, 2020), paper JM6A.31.
  • A.C. Garcia-Castro,  P. Ghosez, E. Bousquet, and A.H. Romero, Oxyfluoride superlattices KTaO3/KMF3 (M = Zn and Ni): Structural and electronic phenomena, Phys. Rev. B 102, 235140 (2020).

2019

  • S. Singh, A.M. Alsharari, S.E. Ulloa and A.H. Romero, Proximity--induced topological transition and Strain-induced charge transfer in Graphene/MoS2 bilayer heterostructures in Handbook of Graphene: Graphene-like 2D Materials, Editor: M. Zhang, Chapter 1, Wiley-Scrivener (2019). ISBN 978-1119469650. 
  • S. Yousefi Sarraf, S. Singh, A.C. Garcia-Castro, R. Trappen, N. Mottaghi, G.B. Cabrera, C.-Y. Huang, S. Kumari, G. Bhandari, A.D. Bristow, A.H. Romero, M.B. Holcomb, Surface Recombination in Ultra-Fast Carrier Dynamics of Perovskite Oxide La0.7Sr0.3MnO3 Thin Films, ACS Nano 13(3) 3457-3465 (2019).
  • A.C. Garcia-Castro, J.H. Quintero, A. H. Romero, Search for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF3, J. Phys.: Conf. Ser. 1247 012045 (2019).
  • A.C. Garcia-Castro, R. Ospina, A.H. Romero, DFT Study on Metamagnetics Beta-M(OH)2 (M = Mn, Fe, Co, Ni), J. Phys.: Conf. Ser. 1247 012046 (2019).
  • A. Minelli, S. M. Souliou, T. Nguyen-Thanh, A. H. Romero, J. Serrano, W. Ibarra Hernandez, M. J. Verstraete, V. Dmitriev, and A. Bosak, Lattice dynamics and phase stability of rhombohedral antimony under high pressure, Phys. Rev. B 100, 104305 (2019)
  • E. Tangarife, A. H. Romero  and  J. Mejía-López, A charge optimized many-body potential for iron/iron-fluoride systems, Phys. Chem. Chem. Phys. 21, 20118-20131 (2019).  
  • A. Payne,   G. Avendano-Franco, Xu He,   E. Bousquet  and  A. H. Romero, Optimizing the Orbital Occupation in the Multiple Minima Problem of Magnetic Materials from the Metaheuristic Firefly Algorithm,  Phys. Chem. Chem. Phys., 21, 21932-21941 (2019). 
  • S. Singh, Z. Zanolli, M. Amsler, B. Belhadji, Jorge O. Sofo, M. J. Verstraete and A.H. Romero, Low energy phases of monolayer Bi predicted by structure search in two dimensions, J. Phys. Chem. Lett.  10(23) 7324 (2019).
  • M. Aziziha, S. Akbarshahi, S. Ghosh, P. Pramanik, J. Lewis, A.H. Romero, S. Thota, M. Seehra and M. Johnson, Phonon Dynamics in Anisotropic Dilute CuAl(1-x)FexO2 Delafossite Alloys by a Weighted Dynamical Matrix Approach, accepted in J. Phys. Chem. C 123 (50), 30604-30612 (2019).

2018

  • N. Mottaghi, M. S. Seehra, R. Trappen, S. Kumari, Chih-Yeh Huang, S. Yousefi, G.B. Cabrera, A. H. Romero, and M. B. Holcomb, Insights into the magnetic dead layer in La0.7Sr0.3MnO3 thin films from temperature, magnetic field and thickness dependence of their magnetization, AIP Advances 8, 056319 (2018); https://doi.org/10.1063/1.5005913.
  • N. Mottaghi, M. S. Seehra, R. Trappen, S. Kumari, Chih-Yeh Huang, S. Yousefi, G.B. Cabrera, A. H. Romero, and M. B. Holcomb, Erratum: “Insights into the magnetic dead layer in La0.7Sr0.3MnO3 thin films from temperature, magnetic field and thickness dependence of their magnetization”, AIP Advances 8, 056319 (2018).
  • S. Singh, I. Valencia-Jaime, O. Pavlic, A.H. Romero. Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling. Physical Review B, 97 (5), 054108 (2018).
  • M. Di Gennaro, A.L. Miranda, T.A. Ostler, A.H. Romero, and M.J. Verstraete, Competition of phonon and magnon effects in the temperature dependence of spinwave stiffness. Phys. Rev. B 97, 214417 – Published 14 June 2018.
  • Pramanik, Prativa, Sobhit Singh, Deep Joshi, Ayan Mallick, Kelly Pisane, Aldo H. Romero, Subhash Thota, Mohindar Seehra. “Cubic Phase Stability, Optical and Magnetic Properties of Cu-doped Zirconia Nanocrystals.", Journal of Physics D: Applied Physics (2018) 51 225304.
  • Singh, Sobhit, Abdulrhman M. Alsharari, Sergio E. Ulloa, and Aldo H. Romero. “Proximity-induced topological transition and strain-induced charge transfer in graphene/MoS2 bilayer heterostructures.”, Book Chapter,  DOI Link
  • P. Treviño, A. C.  Garcia-Castro, S. López-Moreno, A. Bautista-Hernández, E. Bobocioiu, B. Reynard, R. Caracas, and A. H.  Romero, Anharmonic contribution to the stabilization of Mg(OH)2 from first principles, Phys. Chem. Chem. Phys., 2018, 20, 17799-17808.
  • Adam Payne, Guillermo Avendano-Franco, Eric Bousquet and Aldo H. Romero, Firefly Algorithm Applied to Non-collinear Magnetic Materials Prediction, J. Chem. Theo. Comp. 14(8) 4455 (2018).
  • C. Rodríguez-Fernández, M. Almokhtar, W. Ibarra-Hernández, M. de Lima Jr., A.H. Romero, H. Asahi, Hajime and A. Cantarero, Isotopic  heft on the B1l silent mode in ultra-narrow gallium nitride nanowires" Nanoletters 18(8) 5091 (2018).
  • Garcia-Castro, A. C., W. Ibarra-Hernandez, Eric Bousquet, and Aldo H. Romero. "Direct magnetization-polarization coupling in BaCuF4 fluoride", Phys. Rev. Lett. 121 117601 (2018).
  • A.H. Romero and M.J. Verstraete, From one to three, exploring the rungs of Jacob's ladder in  magnetic alloys, Eur. Jour. Phys. B 91, 193 (2018).
  • Trappen, Robbyn, Andrés Garcia-Castro, Vu Tra Thanh; Chih-Yeh Huang, Wilfredo Ibarra-Hernandez, James Fitch, Sobhit Singh, Jinling Zhou, Guerau Cabrera, Ying-Hao Chu, James LeBeau, Aldo H. Romero, Mikel Holcomb. "Electrostatic potential and valence modulation in La0.7Sr0.3MnO3 thin films." Scientific Reports 8, 14313 (2018). 
  • J. S. Reparaz, K. Pereira da Silva, A. H. Romero, J. Serrano, M. R. Wagner, G. Callsen, S. J. Choi, J. S. Speck, and A. R. Goñi, Comparative study of the pressure dependence of optical-phonon transverse-effective charges and linewidths in wurtzite InN, Phys. Rev. B 98, 165204 (2018).
  • Singh, Sobhit, Camilo Espejo, and Aldo H. Romero. "Structural, electronic, vibrational, and elastic properties of graphene/MoS2 bilayer heterostructures: Revisited"  Phys. Rev. B 98(15) 155309 (2018).
  • W. Ibarra-Hernández, S. Hajinazar, G. Avendaño-Franco, A. Bautista-Hernández, A. N. Kolmogorov, and A. H. Romero, Structural search for stable Mg-Ca alloys accelerated with a neural network interatomic model, Phys. Chem. Chem. Phys. 20, 27545-27557 (2018).
  • Singh, Sobhit, QuanSheng Wu, Aldo H. Romero, and Alexey A. Soluyanov. "Topological thermoelectricity in metals." Physical Review Materials  2, 114204 (2018). Selected as Editor Suggestion.


2017

  • S.E. Baltazar, A.H. Romero and M. Salgado, Adsorption of As(III) and As(V) compounds on Fe3O4(001) surfaces: A first principle study, Comp. Mat. Sci. 127, 110-120 (2017).                   
  •  O. Pavlic, W. Ibarra-Hernandez, I. Valencia-Jaime, S. Singh, G. Avendano-Franco, D. Raabe and A.H. Romero, Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system, {J. Alloys and Compounds 691, 15-25 (2017)}.                                                                                                                                              
  • W. Ibarra-Hernández, H. Elsayed, A.H. Romero, A. Bautista-Hernández, D. Olguín, and A. Cantarero, (2017). Electronic structure, lattice dynamics, and optical properties of a novel van der Waals semiconductor heterostructure: InGaSe2. Physical Review B, 96(3), 035201 (2017).                                                                                                                                                 
  • S. Singh, and A. H. Romero. "Giant tunable Rashba spin splitting in a two-dimensional BiSb monolayer and in BiSb/AlN heterostructures." Physical Review B 95(16) 165444 (2017).                                                                                                                                                                                                        
  • M. Yang, A. KC, A.C. Garcia-Castro, P. Borisov, E. Bousquet, D. Lederman, A. H. Romero and C. Cen, Room temperature ferroelectricity in fluoroperovskite thin films, Scien. Rep. DOI:10.1038/s41598-017-07834-0, (2017).                                                                                                                     
  •  C.E. Stevens, P. Dey, J. Paul, Z. Wang, H. Zhang, A.H.  Romero , J. Shan , D.J. Hilton , D. Karaiskaj, The role of electron-phonon interactions on the coherence lifetime of monolayer transition metal dichalcogenides, IOP Conf. Series: Journal of Physics: Conf.  Series 864, 012035 (2017)                                                          
  • Cecil N. M. Ouma, Sobhit Singh, Kingsley O. Obodo,  George O. Amolod and Aldo H. Romero,                                                                                                         Controlling the magnetic and optical response of MoS2 monolayer by lanthanide substitutional doping: a first-principles study, Physical Chemistry Chemical Physics19(37) 25555-25563 (2017).                                                                                                                                                                

2016

  • A.C. Garcia-Castro, A. H. Romero, and E. Bousquet, Strain-engineered multiferroicity in Pnma NaMnF3 fluoroperovskite, Phys. Rev. Lett 116, 117202 (2016).
  • P. Borisov, T. Johnson, A.C. Garcia-Castro, A. KC, D. Schrecongost, C. Cen, A.H. Romero, D. Lederman, David, Multiferroic BaCoF4 in thin film form: ferroelectricity, magnetic ordering, and strain, ACS Applied Materials & Interfaces, 8, 2694 (2016).
  • A.C. Garcia-Castro, M. G. Vergniory, E. Bousquet and A.H. Romero, Spin-texture induced by oxygen vacancies in strontium perovskites (001) surfaces: A theoretical comparison between SrTiO3 and SrHfO3. Phys. Rev. B 93, 045405 (2016).

  • S. Adhikari, A.C. Garcia-Castro, A. H. Romero, H. Lee, J.-W. Lee, S. Ryu, C.-B. Eom, C. Cen, Charge transfer to LaAlO3/SrTiO3 interfaces controlled by surface water adsorption and proton hopping, Adv. Funct. Mat. 26 (30) 5453 (2016). (Link to paper)

  • W. Dai, S. Adhikari, A.C. Garcia-Castro, A.H. Romero, H. Lee, J.-W. Lee, S. Ryu, C.-B. Eom, C. Cen, Tailoring LaAlO3/SrTiO3 interface metallicity by oxygen surface adsorbates, nanoletters, 16 (4) 2739-2743 (2016). (Link to paper)

  • G. Avendano-Franco and A.H. Romero, Firefly Algorithm for Structural Search, J. Chem. Theo. Comp. 12 (7) 3416 (2016). (Link to paper)

  • S. Singh, A.C. Garcia-Castro, Irais Valencia-Jaime, F. Muñoz and A.H. Romero, Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb. Phys. Rev. B, Rapid Communications 94, 161116 (2016)).

  • S. Sobhit, W. Ibarra-Hernández, I. Valencia-Jaime, G. Avendaño-Franco and A.H. Romero, Investigation of Novel Crystal Structures of Bi-Sb binaries, Accepted in PCCP (2016).

  • O. Pavlic, W. Ibarra-Hernandez, I. Valencia-Jaime, S. Singh, G. Avendano-Franco, D. Raabe and A.H. Romero, Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system, J. Alloys and Compounds, 691, 15-25 (2017). (Link to paper)

  • X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Cote, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacevicu, A. Martin, C. Martins, M.J.T. Oliveira, S. Ponce, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseauh, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraetee, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, J.W. Zwanziger, Recent developments in the ABINIT software package, Comp. Phys. Comm. 205 106-131 (2016). (Link to paper)

  • P. Bach, I. Valencia-Jaime, U. Ruett, O. Gutowski, A.H. Romero, Aldo and F. Renner, Electrochemical Lithiation Cycles of Gold Anodes Observed by In-Situ High-Energy X-ray Diffraction, Chem. Mat. 28 (9) 2941-2948 (2016). (Link to paper)

  • P. Dey, J. Paul, C. E. Stevens, A.H. Romero, J. Shan, D. J. Hilton, and D. Karaiskaj, Optical coherence in atomic-monolayer transition-metal dichalcogenides limited by electron-phonon interactions, Phys. Rev. Lett 116 (12) 127402 (2016). (Link to paper)

  • F. Muñoz, M. G. Vergniory, T. Rauch, J. Henk, E.V. Chulkov, I. Mertig, S. Botti, M.A.L. Marques and A.H. Romero, Topological Crystalline Insulator in a New Bi Semiconducting Phase, Scientific Reports, 6 21790 (2016). (Link to paper)

  • I. Valencia-Jaime, R. Sarmiento-Pérez, S. Botti, M.A.L. Marques, M. Amsler, S. Goedecker, A.H. Romero, Novel crystal structures for Lithium-Silicon alloy predicted by minima hopping method, J. Alloys and Compounds, 655, 147-154 (2016). (Link to paper)

2015

  • A. Talapatra, A., Arróyave, R., Entel, P., Valencia-Jaime, I. and A.H. Romero. Stability analysis of the martensitic phase transformation in Co2NiGa Heusler alloy. Physical Review B, 92(5), 054107 (2015). (Link to paper)
  • A.H. Romero, E.K.U., Gross, M.J., Verstraete, and O. Hellman, Thermal conductivity in PbTe from first principles. Physical Review B, 91(21), 214310 (2015). (Link to paper)
  • S. López-Moreno and A.H. Romero, Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni. The Journal of chemical physics, 142(15), 154702 (2015). (Link to paper)
  • P. Dey, J. Paul, G. Moody, C. Stevens, N. Glikin, Z. Kovalyuk, Z. Kudrynskyi, A.H. Romero, A. Cantarero, D. Hilton, and D. Karaiskaj, Biexciton formation and exciton coherent coupling in layered GaSe. The Journal of Chemical Physics, 142(21), 212422 (2015). (Link to the paper)
  • F. Muñoz, A.H. Romero, J. Mejía-López, I.V. Roshchin, R.I. González, and M. Kiwi, Surface states of FeF 2 (110) and its uncompensated magnetization. Journal of Magnetism and Magnetic Materials, 393, 226-232 (2015). (Link to the paper)
  • P. Bach, M. Stratmann, I. Valencia-Jaime, A.H. Romero and F.U. Renner, Lithiation and Delithiation Mechanisms of Gold Thin Film Model Anodes for Lithium Ion Batteries: Electrochemical Characterization. Electrochimica Acta, 164, 81-89 (2015). (Link to paper)
  • R. Sarmiento-Perez, T. F. T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, A. H. Romero, S. Botti, and M. A. L. Marques, Novel phases of lithium-aluminum binaries from first-principles structural search. J. Chem. Phys. 142 (2), 024710 (2015). (Link to paper)
  • A.C. Garcia-Castro, A.H. Romero, and E. Bousquet, Noncollinear magnetism in post-perovskites from first principles: Comparison between CaRhO3 and NaNiF3. Phys. Stat. Sol. (b), 252(4), 689-694 (2015). Chosen by Phys. Stat. Sol. B as the front page of the issue. (Link to paper)

2014

A.C. Garcia-Castro, N.A., Spaldin, A.H., Romero, E., Bousquet, Geometric ferroelectricity in fluoroperovskites. Physical Review B, 89(10), 104107 (2014).                                                  

J. Mejía-López, J., Mazo-Zuluaga, S., López-Moreno, F., Muñoz, L.F., Duque, A.H., Romero, Physical properties of quasi-one-dimensional MgO and Fe 3 O 4-based nanostructures. Physical Review B, 90(3), 035411 (2014).

S.E. Baltazar, A. García, A.H. Romero, M.A. Rubio, N. Arancibia-Miranda, D. Altbir, Surface rearrangement of nanoscale zerovalent iron: the role of pH and its implications in the kinetics of arsenate sorption. Environmental Technology, (ahead-of-print), 1-8 (2014).                                                                                                                     

R. Lauck, M. Cardona, R.K. Kremer, G. Siegle, J.S. Bhosale, A.K. Ramdas, H. Alawadhi, I. Miotkowski, A.H. Romero, A. Muñoz, A. Burge, Chemical vapor transport of chalcopyrite semiconductors: CuGaS2 and AgGaS2. Journal of Crystal Growth (2014).                                                                                        

P. Dey, J., Paul, N., Glikin, Z.D., Kovalyuk, Z.R., Kudrynskyi, A.H., Romero, D., Karaiskaj, Mechanism of excitonic dephasing in layered InSe crystals. Physical Review B, 89(12), 125128 (2014).          

N. Arancibia-Miranda, S.E. Baltazar, A. García, A.H. Romero, M.A. Rubio, and D. Altbir. Lead removal by nano-scale zero valent iron: Surface analysis and pH effect. Materials Research Bulletin 59 (2014): 341-348.

A.C. Garcia-Castro, A. H., Romero, and E. Bousquet. First-principles study of vibrational and noncollinear magnetic properties of the perovskite to postperovskite pressure transition of NaMnF3. Phys. Rev. B 90, no. 6 (2014): 064113.                                                                                                                                                                                

A.L. Miranda, B. Xu, O. Hellman, A. H. Romero, and M. J. Verstraete. Ab initio calculation of the thermal conductivity of indium antimonide. Semiconductor Science and Technology 29, no. 12 (2014): 124002.

2013

M.G. Vergniory, M.A.L. Marques, S. Botti, M. Amsler, S. Goedecker, E.V. Chulkov, A. Ernst, A.H. Romero, Comment on "Topological Insulators in Ternary Compounds with a Honeycomb Lattice" Phys. Rev. Lett. 110, 129701 (2013).                                                                                                                                                                                      

A. Bautista-Hernandez, T. Rangel, A.H. Romero, G.M. Rignanese, M. Salazar-Villanueva, E. Chigo-Anota, Structural and vibrational stability of M and Z phases of silicon and germanium from first principles J. Appl. Phys. 113, 193504 (2013)

O.I. Arillo-Flores, M.M. Fadlallah, C. Schuster, U. Eckern, A.H. Romero, Magnetic, electronic, and vibrational properties of metal and fluorinated metal phthalocyanines, Phys. Rev. B 87, 165115 (2013).

F. Munoz, A.H. Romero, J. Mejia-Lopez, J.L. Moran-Lopez, Finite size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles J. Nanopart. Res. 15, UNSP 1524 (2013).

C. Espejo, T. Rangel, A. H. Romero, X. Gonze and G.-M. Rignanese, Band structure tunability in MoS2 under interlayer compression: A DFT and GW study, Phys. Rev B 87, 245114 (2013)

M.J. Duarte, J. Klemm, S.O. Klemm, K.J.J. Mayrhofer, M. Stratmann, S. Borodin, A.H. Romero, M. Madinehei, D. Crespo, J. Serrano, S.S.A. Gerstl, P.P. Choi, D. Raabe, F.U. Renner, Element-Resolved Corrosion Analysis of Stainless-Type Glass-Forming Steels. Science 341, 372 (2013).

P. Dey, J. Paul, J. Bylsma, D. Karaiskaj, J.M. Luther, M.C. Beard, A.H. Romero, Origin of the temperature dependence of the band gap of PbS and PbSe quantum dots, Sol. Stat. Comm. {\bf 165} 49 (2013).

G. Eickerling,C. Hauf, E.-W. Scheidt, L. Reichardt, C. Schneider, A. Muñoz, S. Lopez-Moreno, A.H. Romero, F. Porcher, G. Andr\'e, R. Poettgen, and W. Scherer, On the Control Parameters of the Quasi-One Dimensional Superconductivity. Zeitschrift für anorganische und allgemeine Chemie 639 N11, 1985-1995 (2013).

R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, S. Botti, M.A.L. Marques and A.H. Romero, Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search, New J. Phys. 15, 115007 (2013).

J. A. Barreda-Argüeso, S. López-Moreno, M. N. Sanz-Ortiz, F. Aguado, R. Valiente, J. González, F. Rodríguez, A. H. Romero, A. Muñoz, L. Nataf and F. Baudelet, Pressure-induced phase-transition sequence in CoF 2: An experimental and first-principles study on the crystal, vibrational, and electronic properties, Phys. Rev. B 88, 214108 (2013).