Full Text Journal Articles by
Author Aldo H Romero

Advertisement

Find full text journal articles






Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm.

Adam Payne, Guillermo Avedaño-Franco, Xu He, Eric Bousquet, Aldo H Romero,

We present the use and implementation of the firefly algorithm to help in scanning the multiple metastable minima of orbital occupations in density functional theory (DFT) plus Hubbard U correction and to identify the ground state occupations in strongly correlated materials. We show the application of this implementation with the ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2019, 21(39):21932-21941]

Cited: 0 times

View full text PDF listing >>



ABINIT: Overview and focus on selected capabilities.

Aldo H Romero, Douglas C Allan, Bernard Amadon, Gabriel Antonius, Thomas Applencourt, Lucas Baguet, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Fabien Bruneval, Guillaume Brunin, Damien Caliste, Michel Côté, Jules Denier, Cyrus Dreyer, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R Hamann, Geoffroy Hautier, François Jollet, Gérald 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 is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe-Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 152(12):124102]

Cited: 0 times

View full text PDF listing >>



Advertisement

Structural search for stable Mg-Ca alloys accelerated with a neural network interatomic model.

Wilfredo Ibarra-Hernández, Samad Hajinazar, Guillermo Avendaño-Franco, Alejandro Bautista-Hernández, Aleksey N Kolmogorov, Aldo H Romero,

We have combined a neural network formalism with metaheuristic structural global search algorithms to systematically screen the Mg-Ca binary system for new (meta)stable alloys. The combination of these methods allows for an efficient exploration of the potential energy surface beyond the possibility of the traditional searches based on ab initio ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2018, 20(43):27545-27557]

Cited: 0 times

View full text PDF listing >>



Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions.

Sobhit Singh, Zeila Zanolli, Maximilian Amsler, Brahim Belhadji, Jorge O Sofo, Matthieu J Verstraete, Aldo H Romero,

We employ an ab-initio structure search algorithm to explore the configurational space of bismuth in quasi-two dimensions. A confinement potential is introduced to restrict the movement of atoms within a predefined thickness to find the stable and metastable forms of monolayer Bi. In addition to the two known low-energy structures ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2019, 10(23):7324-7332]

Cited: 0 times

View full text PDF listing >>



Surface Recombination in Ultra-Fast Carrier Dynamics of Perovskite Oxide La0.7Sr0.3MnO3 Thin Films.

Saeed Yousefi Sarraf, Sobhit Singh, Andrés Camilo Garcia-Castro, Robbyn Trappen, Navid Mottaghi, Guerau B Cabrera, Chih-Yeh Huang, Shalini Kumari, Ghadendra Bhandari, Alan D Bristow, Aldo H Romero, Mikel B Holcomb,

Aspects of the optoelectronic performance of thin-film ferromagnetic materials are evaluated for application in ultrafast devices. Dynamics of photocarriers and their associated spin polarization are measured using transient reflectivity (TR) measurements in cross linear and circular polarization configurations for La0.7Sr0.3MnO3 films with a range of thicknesses. Three spin-related recombination mechanisms ... Read more >>

ACS Nano (ACS nano)
[2019, 13(3):3457-3465]

Cited: 0 times

View full text PDF listing >>



Direct Magnetization-Polarization Coupling in BaCuF_{4}.

A C Garcia-Castro, W Ibarra-Hernandez, Eric Bousquet, Aldo H Romero,

Herewith, first-principles calculations based on density functional theory are used to describe the ideal magnetization reversal through polarization switching in BaCuF_{4} which, according to our results, could be accomplished close to room temperature. We also show that this ideal coupling is driven by a single soft mode that combines both ... Read more >>

Phys. Rev. Lett. (Physical review letters)
[2018, 121(11):117601]

Cited: 0 times

View full text PDF listing >>



Electrostatic potential and valence modulation in La0.7Sr0.3MnO3 thin films.

Robbyn Trappen, A C Garcia-Castro, Vu Thanh Tra, Chih-Yeh Huang, Wilfredo Ibarra-Hernandez, James Fitch, Sobhit Singh, Jinling Zhou, Guerau Cabrera, Ying-Hao Chu, James M LeBeau, Aldo H Romero, Mikel B Holcomb,

The Mn valence in thin film La0.7Sr0.3MnO3 was studied as a function of film thickness in the range of 1-16 unit cells with a combination of non-destructive bulk and surface sensitive X-ray absorption spectroscopy techniques. Using a layer-by-layer valence model, it was found that while the bulk averaged valence hovers ... Read more >>

Sci Rep (Scientific reports)
[2018, 8(1):14313]

Cited: 1 time

View full text PDF listing >>



Isotopic Heft on the B1 l Silent Mode in Ultra-Narrow Gallium Nitride Nanowires.

Carlos Rodríguez-Fernández, Mohammed Almokhtar, Wilfredo Ibarra-Hernández, Mauricio Morais de Lima, Aldo H Romero, Hajime Asahi, Andrés Cantarero,

Wurtzite semiconductor compounds have two silent modes, B1 l and B1 h. A silent mode is a vibrational mode that carries neither a dipole moment nor Raman polarizability. Thus, they are forbidden in both infrared reflectivity and Raman spectroscopy. Astonishingly, we detected the B1 l mode in high-quality, ultra-narrow GaN ... Read more >>

Nano Lett. (Nano letters)
[2018, 18(8):5091-5097]

Cited: 0 times

View full text PDF listing >>



Firefly Algorithm Applied to Noncollinear Magnetic Phase Materials Prediction.

Adam Payne, Guillermo Avendaño-Franco, Eric Bousquet, Aldo H Romero,

In most noncollinear crystal magnets, the number of metastable states is quite large and any calculation that tries to predict the ground state can fall into one of the possible metastable phases. In this work, we generalize the population based meta-heuristic firefly algorithm to the problem of the noncollinear magnetic ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2018, 14(8):4455-4466]

Cited: 0 times

View full text PDF listing >>



Controlling the magnetic and optical responses of a MoS2 monolayer by lanthanide substitutional doping: a first-principles study.

Cecil N M Ouma, Sobhit Singh, Kingsley O Obodo, George O Amolo, Aldo H Romero,

The electronic, magnetic and optical properties of lanthanide substitutional doping (∼2% concentration) on the MoS2 monolayer have been investigated within the density functional theory formalism together with the Hubbard correction (DFT+U). The dopants investigated include Ce, Eu, Gd, Lu and Tm. The calculated dopant substitutional energies under both Mo-rich and ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2017, 19(37):25555-25563]

Cited: 1 time

View full text PDF listing >>



Room temperature ferroelectricity in fluoroperovskite thin films.

Ming Yang, Amit Kc, A C Garcia-Castro, Pavel Borisov, E Bousquet, David Lederman, Aldo H Romero, Cheng Cen,

The NaMnF3 fluoride-perovskite has been found, theoretically, to be ferroelectric under epitaxial strain becoming a promising alternative to conventional oxides for multiferroic applications. Nevertheless, this fluoroperovskite has not been experimentally verified to be ferroelectric so far. Here we report signatures of room temperature ferroelectricity observed in perovskite NaMnF3 thin films ... Read more >>

Sci Rep (Scientific reports)
[2017, 7(1):7182]

Cited: 1 time

View full text PDF listing >>



Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles.

Antoine Dewandre, Olle Hellman, Sandip Bhattacharya, Aldo H Romero, Georg K H Madsen, Matthieu J Verstraete,

The interest in improving the thermoelectric response of bulk materials has received a boost after it has been recognized that layered materials, in particular SnSe, show a very large thermoelectric figure of merit. This result has received great attention while it is now possible to conceive other similar materials or ... Read more >>

Phys. Rev. Lett. (Physical review letters)
[2016, 117(27):276601]

Cited: 8 times

View full text PDF listing >>



Investigation of novel crystal structures of Bi-Sb binaries predicted using the minima hopping method.

Sobhit Singh, Wilfredo Ibarra-Hernández, Irais Valencia-Jaime, Guillermo Avendaño-Franco, Aldo H Romero,

Semi-conducting alloys BixSb1-x have emerged as a potential candidate for topological insulators and are well known for their novel thermoelectric properties. In this work, we present a systematic study of the low-energy phases of 35 different compositions of BixSb1-x (0 < x < 1) at zero temperature and zero pressure. ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2016, 18(43):29771-29785]

Cited: 2 times

View full text PDF listing >>



Firefly Algorithm for Structural Search.

Guillermo Avendaño-Franco, Aldo H Romero,

The problem of computational structure prediction of materials is approached using the firefly (FF) algorithm. Starting from the chemical composition and optionally using prior knowledge of similar structures, the FF method is able to predict not only known stable structures but also a variety of novel competitive metastable structures. This ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2016, 12(7):3416-3428]

Cited: 6 times

View full text PDF listing >>



Tailoring LaAlO3/SrTiO3 Interface Metallicity by Oxygen Surface Adsorbates.

Weitao Dai, Sanjay Adhikari, Andrés Camilo Garcia-Castro, Aldo H Romero, Hyungwoo Lee, Jung-Woo Lee, Sangwoo Ryu, Chang-Beom Eom, Cheng Cen,

We report an oxygen surface adsorbates induced metal-insulator transition at the LaAlO3/SrTiO3 interfaces. The observed effects were attributed to the terminations of surface Al sites and the resultant electron-accepting surface states. By controlling the local oxygen adsorptions, we successfully demonstrated the nondestructive patterning of the interface two-dimensional electron gas (2DEG). ... Read more >>

Nano Lett. (Nano letters)
[2016, 16(4):2739-2743]

Cited: 4 times

View full text PDF listing >>



The fingerprint of Te-rich and stoichiometric Bi2Te3 nanowires by Raman spectroscopy.

Carlos Rodríguez-Fernández, Cristina V Manzano, Aldo H Romero, Jaime Martín, Marisol Martín-González, Mauricio Morais de Lima, Andrés Cantarero,

We unambiguously show that the signature of Te-rich bismuth telluride is the appearance of three new peaks in the Raman spectra of Bi2Te3, located at 88, 117 and 137 cm(-1). For this purpose, we have grown stoichiometric Bi2Te3 nanowires as well as Te-rich nanowires. The absence of these peaks in ... Read more >>

Nanotechnology (Nanotechnology)
[2016, 27(7):075706]

Cited: 3 times

View full text PDF listing >>



Multiferroic BaCoF4 in Thin Film Form: Ferroelectricity, Magnetic Ordering, and Strain.

Pavel Borisov, Trent A Johnson, Andrés Camilo García-Castro, Amit KC, Dustin Schrecongost, Cheng Cen, Aldo H Romero, David Lederman,

Multiferroic materials have simultaneous magnetic and ferroelectric long-range orders and can be potentially useful for a wide range of applications. Conventional ferroelectricity in oxide perovskites favors nonmagnetic electronic configurations of transition metal ions, thus limiting the number of intrinsic multiferroic materials. On the other hand, this is not necessarily true ... Read more >>

ACS Appl Mater Interfaces (ACS applied materials & interfaces)
[2016, 8(4):2694-2703]

Cited: 1 time

View full text PDF listing >>



Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites.

Temirlan R Arslanov, Akhmedbek Yu Mollaev, Ibragimkhan K Kamilov, Rasul K Arslanov, Lukasz Kilanski, Roman Minikaev, Anna Reszka, Sinhué López-Moreno, Aldo H Romero, Muhammad Ramzan, Puspamitra Panigrahi, Rajeev Ahuja, Vladimir M Trukhan, Tapan Chatterji, Sergey F Marenkin, Tatyana V Shoukavaya,

Room-temperature ferromagnetism in Mn-doped chalcopyrites is a desire aspect when applying those materials to spin electronics. However, dominance of high Curie-temperatures due to cluster formation or inhomogeneities limited their consideration. Here we report how an external perturbation such as applied hydrostatic pressure in CdGeP₂:Mn induces a two serial magnetic transitions ... Read more >>

Sci Rep (Scientific reports)
[2015, 5:7720]

Cited: 0 times

View full text PDF listing >>



Novel phases of lithium-aluminum binaries from first-principles structural search.

Rafael Sarmiento-Pérez, Tiago F T Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Aldo H Romero, Silvana Botti, Miguel A L Marques,

Intermetallic Li-Al compounds are on the one hand key materials for light-weight engineering, and on the other hand, they have been proposed for high-capacity electrodes for Li batteries. We determine from first-principles the phase diagram of Li-Al binary crystals using the minima hopping structural prediction method. Beside reproducing the experimentally ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2015, 142(2):024710]

Cited: 1 time

View full text PDF listing >>



Surface rearrangement of nanoscale zerovalent iron: the role of pH and its implications in the kinetics of arsenate sorption.

Samuel E Baltazar, Alejandra García, Aldo H Romero, Maria A Rubio, Nicolás Arancibia-Miranda, Dora Altbir,

We consider the use of metallic iron nanoparticles for cleaning contaminated water, focusing our study in the sorption of arsenic compounds. In particular, we discuss the results of their sorption process on the surface of zerovalent iron nanoparticles (nZVI) by performing a complete characterization of the surface modifications. Using scanning ... Read more >>

Environ Technol (Environmental technology)
[2014, 35(17-20):2365-2372]

Cited: 3 times

View full text PDF listing >>



Structure, electronic, and optical properties of TiO2 atomic clusters: an ab initio study.

Letizia Chiodo, Martin Salazar, Aldo H Romero, Savio Laricchia, Fabio Della Sala, Angel Rubio,

Atomic clusters of TiO(2) are modeled by means of state-of-the-art techniques to characterize their structural, electronic and optical properties. We combine ab initio molecular dynamics, static density functional theory, time-dependent density functional theory, and many body techniques, to provide a deep and comprehensive characterization of these systems. TiO(2) clusters can ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2011, 135(24):244704]

Cited: 10 times

View full text PDF listing >>



Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets.

A M Garay-Tapia, Aldo H Romero, Veronica Barone,

We have studied Li adsorption on graphene for Li concentrations ranging from about 1% to 50% by means of density functional theory calculations. At low adsorbant densities, we observe a strong ionic interaction characterized by a substantial charge transfer from the adatoms to the substrate. In this low concentration regime, ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2012, 8(3):1064-1071]

Cited: 8 times

View full text PDF listing >>



Uniaxial magnetic anisotropy energy of Fe wires embedded in carbon nanotubes.

Francisco Muñoz, Jose Mejía-López, Tomas Pérez-Acle, Aldo H Romero,

In this work, we analyze the magnetic anisotropy energy (MAE) of Fe cylinders embedded within zigzag carbon nanotubes, by means of ab initio calculations. To see the influence of the confinement, we fix the Fe cylinder diameter and we follow the changes of the MAE as a function of the ... Read more >>

ACS Nano (ACS nano)
[2010, 4(5):2883-2891]

Cited: 0 times

View full text PDF listing >>



Short-pulse dynamics in strongly nonlinear dissipative granular chains.

Alexandre Rosas, Aldo H Romero, Vitali F Nesterenko, Katja Lindenberg,

We study the energy decay properties of a pulse propagating in a strongly nonlinear granular chain with damping proportional to the relative velocity of the grains. We observe a wave disturbance that at low viscosities consists of two parts exhibiting two entirely different time scales of dissipation. One part is ... Read more >>

Phys Rev E Stat Nonlin Soft Matter Phys (Physical review. E, Statistical, nonlinear, and soft matter physics)
[2008, 78(5 Pt 1):051303]

Cited: 5 times

View full text PDF listing >>



Physical and chemical characterization of Pt(12-n)Cu(n) clusters via ab initio calculations.

José Mejía-López, Griselda García, Aldo H Romero,

The physical, structural, and chemical properties of bimetallic Pt(12-n)Cu(n) clusters, where n goes from 0 to 12, have been investigated within density functional theory. We find that the electronic and magnetic properties depend a lot on the atomic fraction of Cu atoms, mainly as the number of Cu atoms changes ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2009, 131(4):044701]

Cited: 1 time

View full text PDF listing >>



Advertisement

Disclaimer
0.9696 s