Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface (2019)
Journal Article
Suzuki, T., Lawrence, J., Morbec, J., Kratzer, P., & Costantini, G. (2019). Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface. Nanoscale, 21790-21798. https://doi.org/10.1039/C9NR07074E

We studied the adsorption of 7,7,8,8-tetracyanoquinodimethane (TCNQ) on the Si(111)v7×v3 In surface, a known surface superconductor. Scanning tunneling microscopy shows the development of a surface-confined metal–organic network (SMON) where TCNQ mol... Read More about Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface.

Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain (2018)
Journal Article
Abreu Da Silva Morbec, J. M., Rahman, G., & Kratzer, P. (2018). Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain. Journal of Magnetism and Magnetic Materials, 546 -553. https://doi.org/10.1016/j.jmmm.2018.06.016

Using first-principles calculations based on density-functional theory we systematically investigate the effect of applied strain on the stability and on the electronic and magnetic properties of monolayer phosphorene with single-atom vacancy. We con... Read More about Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain.

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., …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.

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.

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.

Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: A nab initio study (2013)
Journal Article
Morbec, J. M., & Rahman, G. (2013). Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: A nab initio study. Physical review B: Condensed matter and materials physics, https://doi.org/10.1103/physrevb.87.115428

Using ab initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCNR). Single (V C and V Si ) and double (V Si V Si and V Si V C) vacanc... Read More about Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: A nab initio study.

Intrinsic magnetism in nanosheets of SnO2: A first-principles study (2013)
Journal Article
Abreu Da Silva Morbec. (2013). Intrinsic magnetism in nanosheets of SnO2: A first-principles study. Journal of Magnetism and Magnetic Materials, 104 -108. https://doi.org/10.1016/j.jmmm.2012.10.017

We propose intrinsic magnetism in nanosheets of SnO2, based on first-principles calculations. The electronic structure and spin density reveal that p orbitals of the oxygen atoms, surrounding Sn vacancies, have a non-itinerant nature which gives birt... Read More about Intrinsic magnetism in nanosheets of SnO2: A first-principles study.

Boron and nitrogen impurities in SiC nanoribbons: anab initioinvestigation (2011)
Journal Article
Abreu Da Silva Morbec. (2011). Boron and nitrogen impurities in SiC nanoribbons: anab initioinvestigation. Journal of Physics: Condensed Matter, 205504 - 205504. https://doi.org/10.1088/0953-8984/23/20/205504

Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC ribbons wit... Read More about Boron and nitrogen impurities in SiC nanoribbons: anab initioinvestigation.