| | | | | | | webmail : intra-extra| Accès VPN| Accès IST| Contact | English
Univ. Paris-Saclay

Sujet de stage / Master 2 Internship

Back to the internship list


Quantum-mechanical simulation of electron dynamics in two-dimensional materials

Contact: SMOGUNOV Alexander, , alexander.smogunov@cea.fr, 0169083032
Summary:
The goal of the internship is to develop a general and efficient code for theoretical study of electron dynamics in two-dimensional (2D) systems, single- or multi-layer, such as graphene or recently discovered magnetic 2D materials.
Possibility of continuation in PhD: Oui
Deadline for application:02/04/2021

Full description:
The goal of the internship is to develop a general and efficient code for theoretical study of electron dynamics in two-dimensional (2D) systems, single- or multi-layer, such as graphene or recently discovered magnetic 2D materials [1] – the subject of great interest from both fundamental point of view but also for possible technological applications (in spintronics, in particular). The code will be based on realistic multi-orbital tight-binding model where needed parameters will be extracted from ab initio DFT (Density Functional Theory) calculations. The main DFT tool to be used is the Quantum-Espresso package [2] – one of the most accurate electronic structure codes based on plane wave expansion of electronic wave functions. Several approaches to quantum transport such as the wave function scattering method or the direct time evolution of electron wave packets will be explored and implemented in the code. Many interesting phenomena such as quantum interference (in multilayer structures, for example) or effect of impurity atoms and magnetic field on spin-dependent electron dynamics (spin separation – spin Hall effect) are going to be addressed based on accurate quantum-mechanical description.

[1] M. Gibertini, M. Koperski, A. F. Morpurgo, K. S. Novoselov, Magnetic 2D materials and heterostructures, Nature Nanotechnology14, 408 (2019)
[2] P. Giannozzi et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, Phys.: Condens. Matter 21, 395502 (2009)
Technics/methods used during the internship:
Density Functional Theory; Tight-binding model

Laboratory
Tutor of the internship

 

Retour en haut