Outputs (23)

Commensurate versus incommensurate heterostructures of group-III monochalcogenides (2018)
Journal Article
Ur Rahman, A., Morbec, J. M., Rahman, G., & Kratzer, P. (2018). Commensurate versus incommensurate heterostructures of group-III monochalcogenides. Physical Review Materials, https://doi.org/10.1103/PhysRevMaterials.2.094002

First-principles calculations based on density-functional theory were performed to investigate heterostructures of group-III monochalcogenides (GaS, GaSe, InS, and InSe) and the effects of incommensurability on their electronic structures. We conside... Read More about Commensurate versus incommensurate heterostructures of group-III monochalcogenides.

Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting (2018)
Journal Article
Govindaraju, G. V., Morbec, J. M., Galli, G. A., & Choi, K. (2018). Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting. Journal of Physical Chemistry C, 19416 - 19424. https://doi.org/10.1021/acs.jpcc.8b05503

N-type bismuth vanadate (BiVO4) has emerged as one of the most promising photoanodes for use in water-splitting photoelectrochemical cells in recent years. However, its photoelectrochemical properties may be further enhanced by optimizing its band ga... Read More about Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting.

Multifunctional nanostructured Co-doped ZnO: Co spatial distribution and correlated magnetic properties (2018)
Journal Article
da Silva, R. T., Mesquita, A., de Zevallos, A. O., Chiaramonte, T., Gratens, X., Chitta, V. A., Morbec, J. M., Rahman, G., García-Suárez, V. M., Doriguetto, A. C., Bernardij, M. I., & de Carvalho, H. B. (2018). Multifunctional nanostructured Co-doped ZnO: Co spatial distribution and correlated magnetic properties. Physical Chemistry Chemical Physics, 20257 - 20269. https://doi.org/10.1039/c8cp02870b

The correlation between the structural and magnetic properties of nanoparticulated Co-doped ZnO is reported and a kinetic-thermodynamic model for the processes of nucleation and growth of the nanoparticles is proposed.

Indium coverage of the Si(111)- 7×3 -In surface (2017)
Journal Article
Suzuki, T., Lawrence, J., Walker, M., Morbec, J., Blowey, P., Yagyu, K., Kratzer, P., & Costantini, G. (2017). Indium coverage of the Si(111)- 7×3 -In surface. Physical Review B, https://doi.org/10.1103/PhysRevB.96.035412

The indium coverage of the Si(111)-v7×v3-In surface is investigated by means of x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Both experimental and theoretical results indicate that the In coverage is a... Read More about Indium coverage of the Si(111)- 7×3 -In surface.

Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory (2017)
Journal Article
Lage, M. R., Morbec, J. M., Santos, M. H., Carneiro, J. W. D. M., & Costa, L. T. (2017). Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory. Journal of Molecular Modeling, https://doi.org/10.1007/s00894-017-3251-x

The quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) calculations were employed to investigate the structure and tautomeric equilibrium of epiclusianone, a polyisoprenylated benzophenone with interesting biological act... Read More about Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory.

Mechanical and electronic properties of SiC nanowires: An ab initio study (2017)
Journal Article
Oliveira, J., Morbec, J., & Miwa, R. (2017). Mechanical and electronic properties of SiC nanowires: An ab initio study. Journal of Applied Physics, 104302 - 104302. https://doi.org/10.1063/1.4977996

Using first-principles calculations, based on the density functional theory, we have investigated the mechanical and electronic properties of hydrogen-passivated 3C-, 2H-, 4H-, and 6H-SiC nanowires (NWs), analyzing the effects of the diameter on thes... Read More about Mechanical and electronic properties of SiC nanowires: An ab initio study.

The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface (2017)
Journal Article
Abreu Da Silva Morbec, J. M., & Kratzer, P. (2017). The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface. Journal of Chemical Physics, 034702 -034702. https://doi.org/10.1063/1.4973839

Using first-principles calculations based on density-functional theory (DFT), we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface.... Read More about The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface.

Distortion induced magnetic phase transition in cubic BaFeO 3 (2016)
Journal Article
Rahman, G., Morbec, J. M., Ferradás, R., García-Suárez, V. M., & English, N. J. (2016). Distortion induced magnetic phase transition in cubic BaFeO 3. Journal of Magnetism and Magnetic Materials, 401, 1097-1105. https://doi.org/10.1016/j.jmmm.2015.11.002

The electronic and magnetic structures of cubic BaFeO3 (BFO) in the ferromagnetic (FM) and antiferromagnetic (AFM) states are studied using density functional theory (DFT) with the local spin density approximation (LSDA) and the generalized gradient... Read More about Distortion induced magnetic phase transition in cubic BaFeO 3.

Charge transport properties of bulk Ta3N5 from first principles (2016)
Journal Article
Morbec, J. M., & Galli, G. (2016). Charge transport properties of bulk Ta3N5 from first principles. Physical Review B, https://doi.org/10.1103/PhysRevB.93.035201

Tantalum nitride is considered a promising material for photoelectrochemical water splitting, however, its charge transport properties remain poorly understood. We investigated polaronic and band transport in Ta3N5
using first-principles calculatio... Read More about Charge transport properties of bulk Ta3N5 from first principles.

Optoelectronic properties ofTa3N5: A joint theoretical and experimental study (2014)
Journal Article
Morbec, J. M., Narkeviciute, I., Jaramillo, T. F., & Galli, G. (2014). Optoelectronic properties ofTa3N5: A joint theoretical and experimental study. Physical review B: Condensed matter and materials physics, https://doi.org/10.1103/PhysRevB.90.155204

A joint theoretical and experimental study of the optoelectronic properties of Ta3N5 was conducted by means of ab initio calculations and ellipsometry measurements. Previous experimental work on Ta3N5 has not been conclusive regarding the direct or i... Read More about Optoelectronic properties ofTa3N5: A joint theoretical and experimental study.