39 citations · 89 across the 12 of their papers we have counts for
13 papers
Sliding and stacking thin homo-monolayers from energy landscapes and combinatorics
Jose D. Mella, Jose Luis Cabellos, Bernardo S. Mendoza +1
Structure leads to function: Knowing all possible ways to stack and slide identical monolayers enables the design of functionalities such as nonlinear optical responses and ferroel…
Optical spin injection in graphane and fluorographene
Angélica Marina López-Martínez, César Castillo-Quevedo, Cesar Camas-Flores +2
We theoretically investigate the optical spin-injection response in different stoichiometric configurations of graphane and fluorographene using density functional theory. Our goal…
Unveiling AlSb as a Promising Zincblende Semiconductor for Visible-Light Shift-Current Generation
César Castillo-Quevedo, Edgar Paredes-Sotelo, Peter L. Rodríguez-Kessler +2
We use density functional theory to investigate the shift-current response in zincblende III--V (AlP, AlAs, AlSb, GaP, GaAs, InP, InAs, and InSb) and II--VI (ZnS, ZnSe, ZnTe, CdS,…
Insulating moiré homobilayers lack a threefold symmetric second harmonic generation
Luis Enrique Rosas-Hernandez, Jose Luis Cabellos, Angiolo Huamán +2
Atoms within moiré bilayers relax in-plane to minimize elastic energy [e.g., Cazeaux et al., J. Elast. 154, 443 (2023)]; such relaxation brings their space group symmetries down to…
Structures and infrared spectroscopy of Au cluster at different temperatures
Francisco Eduardo Rojas-González, Jorge Padilla-Alvarez, César Castillo-Quevedo +2
Understanding the properties of Au clusters entails identifying the lowest energy structure at cold and warm temperatures. While functional materials operate at finite tempe…
Substrate interference and strain in the second harmonic generation from MoSe monolayers
S. Puri, S. Patel, J. L. Cabellos +4
Nonlinear optical materials of atomic thickness--such as non-centrosymmetric 2H transition metal dichalcogenide monolayers--have a second order nonlinear susceptibility ()…
Structures and stability of the Cu cluster at finite temperature
César Castillo-Quevedo, Edgar Paredes-Sotelo, Carlos Emiliano Buelna-García +12
The UV-visible and IR properties of the Cu nanocluster depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compu…
Relative abundances and enantiomerization energy of the chiral Cu cluster at finite temperature
Cesar Castillo-Quevedo, Carlos Emiliano Buelna-Garcia, Edgar Paredes-Sotelo +8
This study reports the lowest energy structure of bare Cu nanoclusters as a pair of enantiomers for temperatures ranging from 20 to 1200 K. Moreover, we compute the enantiom…
Exploration of potential and free energy surfaces of the neutral BeB chiral clusters and their stabilities at finite temperatures
Carlos Emiliano Buelna-Garcia, Cesar Castillo-Quevedo, Eduardo Robles-Chaparro +10
The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT m…
Exploration of free energy surface and thermal effects on relative population and infrared spectrum of the BeB fluxional cluster
Carlos Emiliano Buelna-Garcia, Cesar Castillo-Quevedo, Jesus Manuel Quiroz-Castillo +5
The starting point to understanding cluster properties is the putative global minimum and all the nearby local energy minima; however, locating them is computationally expensive an…
Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations
Jose Luis Cabellos, Cesar Castillo-Quevedo, Raul Aceves +2
We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in…
Stress modulated optical spin-injection in bulk semiconductors
Jose Luis Cabellos, Cuauhtemoc Salazar, Bernardo S. Mendoza
A full band-structure ab initio calculation of the degree of spin polarization (DSP) in stressed bulk Si and bulk GaAs is reported. For Si, we found that compressive stress causes…
Understanding Charge Transfer in Donor-Acceptor/Metal Systems: A Combined Theoretical and Experimental Study
J. L. Cabellos, D. J. Mowbray, E. Goiri +6
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform b…