3 papers
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,…
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…
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…