Leandro Seixas Rocha

Position: Assistant Professor

Area of interest: Theory/Energy

Email: leandro.seixas@mackenzie.br

Office: 205

Phone: +55 (11) 2766 7383

Leandro Seixas Rocha was born in 1985, in João Pessoa, Paraíba, Brazil. Obtained Bachelor degree in Physics at Federal University of Paraíba (UFPB) in 2007; Master degree in Physics at Federal University of ABC (UFABC) in 2009; and PhD in Physics  at University of São Paulo (USP) in 2014, mentored by Prof. Adalberto Fazzio. His PhD thesis, defended in 2014, was honorary mention in José Leite Lopes prize for best PhD thesis in Physics of Brazilian Physical Society (SBF). Between 2012 and 2013, was PhD visiting student at Rensselaer Polytechnic Institute (RPI), in Troy, NY, mentored by Prof. Shengbai Zhang. Supervised by Prof. Antônio Hélio de Castro Neto, was Research Fellow at Graphene Research Centre (GRC), from National University of Singapore (NUS) — later renamed as Centre for Advanced 2D Materials (CA2DM). Since 2007 is working with atomistic models and simulation of materials, in particular with topological insulators and 2D materials. He is currently Assistant Professor at Graphene and Nanomaterials Research Center (MackGraphe), working with in the field of atomistic simulations of system of interest of MackGraphe.



Atomistic Simulations of 2D Materials


The role of modeling and computer simulations in the development of science and technology of 2D materials-based systems can be done through prediction of physical properties of system of interest, and the theoretical foundations of experimental results. Besides its own pristine 2D materials, the computer simulations can be performed to assess modifications such as:

  • native structural defects;
  • charge doping carried by adsorption or substitution of atoms or molecules;
  • interactions with surfaces, edges or other 2D materials;
  • applications of elastic/plastic strains.


These systems offer a rich variety of properties that can be used in technological applications.



Unlike computer simulations of macroscopic bodies often held in engineering, the modeling and computer simulations in this research area are atomistic. Every atom in the material is described individually, as well as their interactions and quantum effects. Moreover, they are classified as first principles (or ab initio), since they are based only on fundamental aspects of atom and crystal structure. There is no material-based experimental parameterization in these first principles simulations. This allows the theoretical prediction of results that can be observed later.


The accomplishments of computer simulations will be made through the massively parallel high-performance computing (supercomputers). In these tasks, we will use supercomputers of the National System of High Performance Computing (SINAPAD), as well as local supercomputers at Mackenzie Presbyterian University.

Fig. (a) Some of the novel 2D materials. From top to bottom: Tungsten diselenide (WSe2), phosphorene, graphane (hydrogenated graphene). (b) Conducting channels at the interface between two insulating materials: germanene and hydrogenated germanene.