7th IMRMPT

Abstract

Abstract information

English title:	Dioxides transition metal monolayers: ab initio study
Spanish title:	Monocapas de di�xidos de metales de transici�n: un estudio ab initio
English abstract:	In this work, we present the results based on density functional theory study of the two-dimensional ternary alloys of transition-metal dioxides TMxV1-xO2 (TM=Cr, Mo and W for x = 0.0, 0.25, 0.50, 0.75, 1.0) in the hexagonal structure 1H. The structural and electronic properties as well as energy stability were calculated with Quantum ESPRESSO computational code using the Generalized Gradient Approximation with Perdew−Burke−Ernzerhof formulation. For x = 0 and x = 1 it was found that the lattice constants values and formations energies of VO2, CrO2, MoO2 and WO2 monolayers are in excellent agreement with the values reported by other authors, which guarantees the reliability of our calculations. It was found that the formations energies of all two-dimensional ternary alloys are negative, therefore the monolayers are stable energetically. In additionally, band structures and density of states studies show that Cr0.25V0.75O2 monolayer has a half-metallic behavior with a magnetic moment of 1.00 �B/cell. while the Mo0.25V0.75O2 and W0.25V0.75O2 monolayers exhibit a metallic behavior with magnetic moments of 0.40 �B/cell and 1.06 �B/cell, respectively. The Cr0.50V0.50O2, Cr0.75V0.25O2, Mo0.50V0.50O2, Mo0.75V0.25O2, W0.50V0.50O2 and W0.75V0.25O2 has a metallic character with no magnetic properties. These two-dimensional ternary alloys of transition-metal dioxides are candidates for applications in different technological fields, for example in spintronic and spin injector.
Spanish abstract:	En este trabajo presentamos los resultados del estudio basados en la teor�a funcional de la densidad de las aleaciones ternarias bidimensionales de di�xidos de metales de transici�n TMxV1-xO2 (TM=Cr, Mo y W for x = 0.0, 0.25, 0.50, 0.75, 1.0) en la estructura 1H. Las propiedades estructurales y electr�nicas, as� como la estabilidad energ�tica, se calcularon con el c�digo computacional Quantum ESPRESSO utilizando la aproximaci�n de gradiente generalizado en la formulaci�n de Perdew-Burke-Ernzerhof. Para x =0 y x = 1 se encontr� que los valores de las constantes de red y las energ�as de formaci�n de las monocapas de VO2, CrO2, MoO2 y WO2 est�n en excelente acuerdo con los valores reportados por otros autores, lo que garantiza la confiabilidad de nuestros c�lculos. Se encontr� que las energ�as de formaci�n de todas las aleaciones ternarias bidimensionales son negativas. Por lo tanto, las monocapas son energ�ticamente estables. Adem�s, el estudio de las estructuras de bandas y de la densidad de estados muestran que la monocapa Cr0.25V0.75O2 posee un comportamiento semimet�lico con un momento magn�tico de 1.00 �B/celda. Mientras que las monocapas Mo0.25V0.75O2 and W0.25V0.75O2 tienen un comportamiento met�lico con momentos magn�ticos de 0.40 �B/celda and 1.06 �B/celda, respectivamente, Las monocapas Cr0.50V0.50O2, Cr0.75V0.25O2, Mo0.50V0.50O2, Mo0.75V0.25O2, W0.50V0.50O2 and W0.75V0.25O2 poseen un car�cter met�lico con ausencia de magnetismo. Estas aleaciones ternarias bidimensionales de di�xidos de metales de transici�n son candidatas para aplicaciones en diferentes campos tecnol�gicos, por ejemplo en espintr�nica e inyectores de esp�n.
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Authors

Name	Institution	Email
Miguel J. Espitia-Rico	Facultad de Ciencias Matem�ticas y Naturales, Universidad Distrital Francisco Jos� Caldas	mespitiar@udistrital.edu.co
C�sar Ortega L�pez	Universidad De C�rdoba	cesarorlo@gmail.com
�ngel Humanez Tobar	Universidad de C�rdoba	angelhumaneztobar@gmail.com

Presentation

Room:	Principal Room
Date:	June 7, 2023
Hour:	08:00 - 08:20

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7^th IMRMPT
Seventh International Meeting for Researchers in Materials and Plasma Technology

Previous editions:

        1st IMRMPT 2011
        2nd IMRMPT 2013
        3rd IMRMPT 2015
        4th IMRMPT 2017
        5th IMRMPT 2019
        5+1 IMRMPT 2021

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