2019
Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles, Sebastian E. Reyes-Lillo, Karin M. Rabe, Jeffrey B. Neaton, Phys. Rev. Materials 3, 030601(R) (2019). link
The Electronic Structure and Performance Bottlenecks of CuFeO2Photocathodes, Chang-Ming Jiang, Sebastian E. Reyes-Lillo, Yufeng Liang, Yi-Sheng Liu, Guiji Liu, Francesca M. Toma, David Prendergast, Ian D. Sharp, Jason K. Cooper, Chemistry of Materials (2019). link
Symmetry and thermodynamics of tellurium vacancies in cadmium telluride, E Menéndez-Proupin, M Casanova-Páez, AL Montero-Alejo, MA Flores, W Orellana, Physica B: Condensed Matter (2019). link
Bayesian statistical modeling of microcanonical melting times at the superheated regime, Sergio Davis, Claudia Loyola, Joaquín Peralta, Physica A: Statistical Mechanics and its Applications 515, 546 (2109). link
Energetics and Electronic Properties of Interstitial Chlorine in CdTe, Walter Orellana, Eduardo Menéndez‐Proupin, Mauricio A Flores, Physica B: Condensed Matter 256 (3), 1800219 (2019). link
2018
Formation of the layered conductive magnet CrCl 2 (pyrazine) 2 through redox-active coordination chemistry, K. S. Pedersen, P. Perlepe, M. L. Aubrey, D. N. Woodruff, S. E. Reyes-Lillo, A. Reinholdt, L. Voigt, Z. Li, K. Borup, M. Rouzières, D. Samohvalov, F. Wilhelm, A. Rogalev, J. B. Neaton, J. R Long, R. Clérac, Nature Chemistry 10, 1056 (2018). link
Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion, P. Newhouse, D. Guevarra, M. Umehara, S. E. Reyes-Lillo, L. Zhou, D. A Boyd, S. K Suram, J. K. Cooper, J. A. Haber, J. B. Neaton, J. Gregoire, Energy & Environmental Science 11, 2444 (2018). link
Physical Origins of the Transient Absorption Spectra and Dynamics in Thin Film Semiconductors: The Case of BiVO4, Jason K Cooper, Sebastian E Reyes-Lillo, Lucas Hess, Chang-Ming Jiang, Jeffrey B Neaton, Ian D Sharp, The Journal of Physical Chemistry C 122 (36) 20642 (2018). link
Electron delocalization and charge mobility as a function of reduction in a metal–organic framework, Michael L. Aubrey, Brian M. Wiers, Sean C. Andrews, Tsuneaki Sakurai, Sebastian E. Reyes-Lillo, Samia M. Hamed, Chung-Jui Yu, Lucy E. Darago, Jarad A. Mason, Jin-Ook Baeg, Fernande Grandjean 8, Gary J. Long, Shu Seki, Jeffrey B. Neaton, Peidong Yang and Jeffrey R. Long, Nature Materials 17, 625 (2018). link
Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite, M. Park, A. J Neukirch, S. E. Reyes-Lillo, M. Lai, S. R. Ellis, D. Dietze, J. B. Neaton, P. Yang, S. Tretiak, R. A. Mathies, Nature Communications 9, 2525 (2018). link
Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control, Ruijuan Xu, Ran Gao, Sebastian E Reyes-Lillo, Sahar Saremi, Yongqi Dong, Hongling Lu, Zuhuang Chen, Xiaoyan Lu, Yajun Qi, Shang-Lin Hsu, Anoop R Damodaran, Hua Zhou, Jeffrey B Neaton, Lane W Martin, ACS Nano12, 4736 (2018). link
Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene, R. Guerrero-Avilés and W. Orellana, International Journal of Hydrogen Energy (2018), aceptado.
Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors, M. A. Flores, W. Orellana, E. Menéndez-Proupin, Physical Review B 98, 155131 (2018). link
Energetic and Electronic Properties of Interstitial Chlorine in CdTe, W. Orellana, E. Menéndez-Proupin, and M.A. Flores, Physica Status Solidi B (2018). link
Climbing over the Activity Volcano Correlation by Biomimicking Vitamin B12: A Co Phthalocyanine Pyridine Axial Ligand Coordinated Catalyst for the Reduction of Molecular Oxygen, J. Riquelme, K. Neira, J.F. Marco, P. Hermosilla-Ibáñez, D. Venegas, W. Orellana, I. Ponce, J. H. Zagal, and F. Tasca. ECS Transactions 85, 111 (2018). link
Biomimicking vitamin B12. A Co phthalocyanine pyridine axial ligand coordinated catalyst for the oxygen reduction reaction, J. Riquelme, K. Neira, J.F. Marco, P. Hermosilla-Ibáñez, W. Orellana, J.H. Zagal, and F. Tasca. Electrochimica Acta 265, 547 (2018). link
2017
Sn-doped CdTe as promising intermediate-band photovoltaic material, MA Flores, E Menéndez-Proupin, W. Orellana, and JL Peña. J. Phys. D: Appl. Phys. 50, 035501 (2017). link
Self-compensation in phosphorus-doped CdTe. MA Flores, W. Orellana, E Menéndez-Proupin, Phys. Rev. B 96, 134115 (2017). link
Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation. R. Guerrero-Avilés and W Orellana, Phys.Chem.Chem.Phys.19, 20551 (2017). link
Discovery and Characterization of a Pourbaix Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode,P. F. Newhouse, S. E. Reyes-Lillo, G. Li, L. Zhou, A. Shinde, D. Guevarra, S. K. Suram, E. Soedarmadji, M. H. Richter, X. Qu, K. Persson, J. B. Neaton, J. M. Gregoire, Chem. Mater. 29, 10027 (2017). link
Ferroelectricity in Pb1+δZrO3Thin Films, R. Gao, S. E. Reyes-Lillo, R. Xu, A. Dasgupta, Y. Dong, L. R. Dedon, J. Kim, S. Saremi, Z. Chen, C. R. Serrao, H. Zhou, J. B. Neaton, and L. W. Martin, Chem. Mater., 29, 6544 (2017). link
Critical Role of Methylammonium Librational Motion in Methylammonium Lead Iodide (CH3NH3PbI3) Perovskite Photochemistry, M. Park, N. Kornienko, S. E. Reyes-Lillo, M. Lai, J. B. Neaton, P. Yang, and R. A. Mathies, Nano Lett. 17, 4151 (2017). link
2016
Electric Field- and Strain- Induced Rashba Effect in Hybrid Halide Perovskites, L. Leppert, S. E. Reyes-Lillo, and J. B. Neaton, J. Phys. Chem. Lett. 7 (18), 3683 (2016). link
Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite, S. Y Leblebici, L. Leppert, Y. Li, S. E. Reyes-Lillo, S. Wickenburg, E. Wong, J. Lee, M. Melli, D. Ziegler, D. K Angell, D. F. Ogletree, P. D. Ashby, F. M. Toma, J. B. Neaton, I. D. Sharp, A. Weber-Bargioni, Nature Energy 1, 16093 (2016). link
Effects of quantum confinement on excited state properties of SrTiO3from ab initio many-body perturbation theory, S. E Reyes-Lillo, T. Rangel, F. Bruneval, J. B Neaton, Phys. Rev. B 94, 041107(R) (2016). link
A Bayesian Interpretation of First-Order Phase Transitions. S Davis, J Peralta, Y Navarrete, D González, G Gutiérrez. Foundations of Physics 46 (3), 350-359. link
Impact of extreme electrical fields on charge density distribution in AL3SC alloy. C Loyola, J Peralta, S Broderick, and K Rajan. J. Vac. Sci. Technol. A 34, 061404. link
Theoretical study of intrinsic defects in CdTe. E Menéndez-Proupin, and W Orellana. Journal of Physics: Conference Series 720 012031. link
First-principles DFT+GW study of oxygen-doped CdTe. MA Flores, W Orellana, and E Menéndez-Proupin. Phys. Rev. B 93, 184103. link
Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon. A Vásquez-Espinala, R Pino-Riosa, P Fuentealba, W Orellana, W Tiznado. International Journal of Hydrogen Energy 41 (13), 5709–5715. link
2015
Statistical distribution of thermal vacancies close to the melting point. MJ Pozo, S Davis, J Peralta. Physica B: Condensed Matter 457, 310-313
A GPU enhanced approach to identify atomic vacancies in solid materials. J Peralta, C Loyola, S Davis. Computer Physics Communications 193, 66-71
Mining for elastic constants of intermetallics from the charge density landscape. CS Kong, SR Broderick, TE Jones, C Loyola, ME Eberhart, K Rajan. Physica B: Condensed Matter 458, 1-7
Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties. E Menéndez-Proupin, and W Orellana. Physica Status Solidi b 252 (12), 2649–2656.
Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab initio calculations. W Orellana. Chemical Physics Letters 634, 47–52.
Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: stability and optical properties from ab initio calculations. W Orellana, and J Correa. Journal of Materials Science 50 (2), 898–905.
Hydrogen-induced nanotunnel structure on the C-terminated β-SiC(0 0 1)-c(2 × 2) surface investigated by ab-initio calculations. EF Rosso, RJ Baierle, W Orellana, RH Miwa. Applied Surface Science 357, 1753–1757.
Lead-free antiferroelectric: xCaZrO3-(1-x)NaNbO3system (0 <= x <= 0.10), H. Shimizu, H. Guo, S. E. Reyes-Lillo, Y. Mizuno, K. M. Rabe and C. A. Randall, Dalton Trans. 44, 10763 (2015). link
2014
Pressure-induced structural transition in amorphous GeO2: a molecular dynamics simulation. J Peralta, G Gutiérrez. The European Physical Journal B 87 (11), 1-9
Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations. W Orellana. Appl. Phys. Lett. 105, 023110.
Antiferroelectricity in thin film ZrO2from first principles, S. E. Reyes-Lillo, K. F. Garrity and K. M. Rabe. Phys. Rev. B 90, 140103(R) (2014). link
2013
Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3from first principles, S. E. Reyes-Lillo and K. M. Rabe. Phys. Rev. B 88, 180102 (2013). link
Mapping energetics of atom probe evaporation events through first principles calculations. J Peralta, SR Broderick, K Rajan. Ultramicroscopy 132, 143-151.
Hypervelocity impact of copper nano-projectiles on copper. N Amigo, C Loyola, S Davis, G Gutiérrez. Computational Materials Science 68, 245-254
Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin: Density functional theory calculations. J. D. Correa and W Orellana. Journal of Applied Physics 113 (17), 174305.
Catalytic Properties of Transition Metal–N4 Moieties in Graphene for the Oxygen Reduction Reaction: Evidence of Spin-Dependent Mechanisms. W Orellana. J. Phys. Chem. C, 117 (19), 9812–9818.