Abstracts Book - IMRC 2018

• SD1-O031
FIRST-PRINCIPLES CALCULATIONS OF THE MAGNETIC
PROPERTIES FOR VANADIUM IMPURITIES IN GRAPHENE
Juan Hernandez Tecorralco 1 , Miguel Eduardo Cifuentes Quintal 2 , Lilia Meza Montes 1 , Romeo de
Coss 2
1 Benemerita Universidad Autonoma de Puebla, Instituto de Física, Mexico. 2 Centro de
Investigación y de Estudios Avanzados del IPN - CINVESTAV, Departamento de Física Aplicada,
Mexico.
The understanding of defect-induced magnetism in graphene plays an
important role in the design of possible novel spintronic devices. In this line,
substitutional impurities of transition metals such as vanadium are an effective
way to modify the electronic and magnetic properties of graphene. In this work,
we use Density Functional Theory calculations to study the behavior of the
exchange interaction between two vanadium atom impurities in graphene. Our
calculations are based on a pseudopotential plane-wave formalism and the
GGA-PBE exchange-correlation functional as implemented in the Quantum
ESPRESSO code. The exchange coupling (J) was obtained as the energy
difference between the ferro- and antiferro-magnetic configurations. In order to
analyze the behavior of J as a function of the distance between the impurities,
we have considered six different separation distances along the zigzag direction
in a supercell of 128 atoms. We found that the configurations of the impurity
magnetic moments oscillate with the separation between ferromagnetic and
antiferromagnetic, where the ferromagnetic configuration is favored for
impurities in different sublattice sites. Finally, we discuss that behavior in terms
of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction model.
Acknowledgment:
Computer resources, technical expertise and support was provided by
Laboratorio Nacional de Supercómputo del Sureste de México. This work was
supported by Conacyt-México under grant No. 288344 and VIEP-BUAP.
Keywords: Graphene, Vanadium impurities, RKKY interaction
Presenting authors email: jhdztecorralco@gmail.com