SECTION: Physics, Nanotechnologies, Materials Technology, Space
SCIENTIFIC ORGANIZATION:
Siberian Federal University
REPORT FORM:
«Poster report»
AUTHOR(S)
OF THE REPORT:
Artem V Kuklin
SPEAKER:
Artem Valentinovich Kuklin
REPORT TITLE:
Electronic Structure and Magnetic Properties of VN Monolayer. A DFT Study
TALKING POINTS:

Lately, two-dimensional (2D) materials such as graphene and h-BN have received a lot of attention due to its numerous device applications (spintronics, supercapacitors). Their properties are different from those of bulk materials. Similar nanoscale 2D composite materials can be based on the compounds of transition metals, particularly, on their nitrides. Vanadium nitride is one of the TMNs family. In terms of magnetic properties, thin films of vanadium nitride are very interesting, while such 2D materials as graphene, h-BN and layered transition metal dichalcogenides are nonmagnetic or weakly magnetic. In this work, using PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn–Sham density functional theory (DFT) we have predicted the existence of a 2D monolayer of VN (100) antiferromagnetic rocksalt-structured surface. The analysis of band structure and density of states shows that antiferromagnetism is due to p-d exchange interaction between the V and N atoms. According to the classical Heisenberg model, the exchange parameter J has been calculated.