Browsing by Author "González García, Alvaro"
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Computational study of Mndoped GaN polar and nonpolar surfaces
Martinez Castro, Oscar Segundo; González García, Alvaro; López Pérez, William; González Hernández, Rafael J. (Computational Materials Science, 2018)Firstprinciples calculations were carried out in order to study the magnetic, electronic and structural properties of the Mndoped polar GaN(0 0 0 1) and nonpolar GaN(101¯0) and GaN(112¯0) surfaces, with the aim of ... 
Effects of scandium composition on the structural, electronic, and thermodynamic properties of SCxY1x metallic alloys
López Pérez, William; Castro Diago, P.; Ramirez Montes, Luz Mery; González García, Alvaro; González Hernández, Rafael J. (2016)The aim of this work is to analyse the compositional dependence of the structural, electronic and thermodynamic properties of alloys. Density functional calculations have been carried out to reveal compositional dependence ... 
Structural parameters, bandgap bowings and phase diagrams of zincblende Sc1xInxP ternary alloys: A FPLAPW study
López Pérez, William; Simon Olivera, Nicolás; González García, Alvaro; Molina Coronell, Javier; González Hernández, Rafael J. (Journal Of Alloys And Compounds, 2013)Using firstprinciples totalenergy calculations, we investigate the structural, electronic and thermodynamic properties of the cubic Sc 1xInxP semiconducting alloys. The calculations are based on the fullpotential ... 
Structural, electronic and magnetic properties of Tidoped polar and nonpolar GaN surfaces
Mendoza Estrada, Victor Julio; González García, Alvaro; López Pérez, William; Pinilla, Carlos C.; González Hernández, Rafael J. (Journal of Crystal Growth, 20170309)Based on density functional theory, firstprinciples calculations were performed in order to study the titanium incorporation on polar and nonpolar GaN surfaces. The formation energy calculations indicate that Ti impurity ... 
Structural, mechanical and electronic properties of twodimensional structure of IIIarsenide (1 1 1) binary compounds: An abinitio study
González García, Alvaro; López Pérez, William; Rivera Julio, Jagger; Peteers, F. M.; Mendoza Estrada, Victor Julio; González Hernández, Rafael J. (Computational Materials Science, 2018)Structural, mechanical and electronic properties of twodimensional singlelayer hexagonal structures in the (1 1 1) crystal plane of IIIAsZnS systems (III = B, Ga and In) are studied by firstprinciples calculations based ... 
Structural, optoelectronic, and thermodynamic properties of YxAl1xN semiconducting alloys
López Pérez, William; González García, Alvaro; González Hernández, Rafael J.; Ramirez Montes, Luz Mery (Universidad De La Costa, 20160405)The structural, electronic, optical, and thermodynamic properties of YxAl1xN alloys were computed using firstprinciples calculations. The effects of exchange and correlation have been considered by means of the generalized ... 
Theoretical prediction of the electronic and thermodynamic properties of YNZrN solid solutions
Ramirez Montes, Luz Mery; López Pérez, William; González García, Alvaro; González Hernández, Rafael J. (International Journal of Quantum Chemistry, 2016)In this study, the results of structural parameters, electronic structure, and thermodynamic properties of the ZrxY1xN solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus ... 
Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
Celin Mancera, William Enrique; López Pérez, William; González García, Alvaro; Ramírez Montes, Luz; González Hernández, Rafael J. (Computational Condensed Matter, 20160711)We carried out a theoretical study on the structural stability, elastic, electronic and thermodynamic properties of the ScxGa1 x P compound (x ¼ 0, 0.25, 0.50, 0.75 and 1) in the ZnS and NaCl crystallographic phases. For ... 
Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
Celin Mancera, William Enrique; López Pérez, William; González García, Alvaro; Ramírez Montes, Luz; González Hernández, Rafael J. (Computational Condensed Matter, 20160711)We carried out a theoretical study on the structural stability, elastic, electronic and thermodynamic properties of the ScxGa1 x P compound (x ¼ 0, 0.25, 0.50, 0.75 and 1) in the ZnS and NaCl crystallographic phases. For ... 
Thermodynamic Properties Of In1xBxP Semiconducting Alloys: A FirstPrinciples Study
González García, Alvaro; López Pérez, William; Palacio Mozo, Rommel; González Hernández, Rafael J. (Computational Materials Science, 201408)We have carried out firstprinciples totalenergy calculations in order to study the electronic structure and thermodynamic properties of In 1xBxP semiconducting alloys using the GGA and LDA formalisms within density ... 
Thermodynamic properties of in1xbxp semiconducting alloys: a firstprinciples study
González García, Alvaro; López Pérez, William; Palacio Mozo, Rommel; González Hernández, Rafael J (Universidad de la Costa, 2014)We have carried out firstprinciples totalenergy calculations in order to study the electronic structure and thermodynamic properties of In 1xBxP semiconducting alloys using the GGA and LDA formalisms within density ...