7th IMRMPT

Abstract

Abstract information

English title:	Effects of the substitution of transition metal atoms on the electronic properties of g-ZnO monolayer.
Spanish title:	Efectos de la sustituci�n de �tomos de metales de transici�n sobre las propiedades electr�nicas de la monocapa g-ZnO
English abstract:	This work describes the study of the structural and electronic properties of a g-ZnO monolayer with and without substitution of zinc (Zn) atoms by chrome (Cr) and manganese (Mn) atoms. The calculations are based on the density functional theory (DFT) within the Generalized Gradient Approximation of Perdew-Burke-Ernzerhof (GGA-PBE) and GGA+U, along with ultrasoft pseudopotentials and a basis of plane waves. The interface is modeled using the periodic slab scheme. In this case, a graphene-like hexagonal zinc oxide monolayer (g-ZnO-4x4) is used. The monolayer contains an empty region of 20 �, to guarantee the periodicity of the system. The thermodynamical stability of the g-ZnO-4x4 monolayer with and without impurities is determined through the formation energy. To determine the electronic properties, the density of states (DOS), bands, and Bader or L�wdin charges are computed. The results for DOS and band structures reveal that the pristine monolayers are semiconductors and non-magnetic, while the monolayers with chrome impurities are metallic and those with manganese impurities are semi-metallic. The impurities of chrome atoms give a ferromagnetic nature to the monolayer, while the manganese impurities give a ferromagnetic or anti-ferromagnetic nature, depending on the monolayer configuration. Lastly, the Bader or L�wdin charges are calculated for the g-ZnO-4x4 monolayer with and without chrome and manganese impurities for the purpose of establishing the charge transfer.
Spanish abstract:	En este trabajo, realizamos un estudio de las propiedades estructurales y electr�nicas de la monocapa g-ZnO con y sustituci�n de �tomos de zinc (Zn) por �tomos de metales de transici�n cromo (Cr) y manganeso (Mn). Los c�lculos se realizan utilizando la Teor�a Funcional de Densidad (DFT) dentro de la aproximaci�n de gradiente generalizado de Perdew-Burke-Ernzerhof (GGA-PBE) y GGA+U, junto con seudopotenciales ultrasuaves y una base de ondas planas. La interfaz se modela utilizando el esquema del slab peri�dico. En este caso, se usa una monocapa de �xido de zinc hexagonal (g-ZnO-4x4). La monocapa contiene una regi�n vac�a de 20 �, para garantizar la periodicidad del sistema. La estabilidad termodin�mica de la monocapa g-ZnO-4x4 con y sin impurezas, se establece mediante la energ�a de formaci�n. Para establecer las propiedades electr�nicas, se determina la densidad de estados (DOS), bandas, carga Bader o L�wdin. De la DOS y estructuras de banda, se observa que la monocapas pr�stinas son semiconductoras y no magn�ticas, mientras que las monocapas con impurezas de cromo son met�licas y con impurezas de manganeso son semimet�lica. Las impurezas �tomos de cromo, inducen un car�cter ferromagn�tico para la monocapa, mientras que las impurezas de manganeso inducen un car�cter ferromagn�tico o antiferomagnetico, lo cual depende de la configuraci�n de la monocapa. Finalmente, se calcula carga Bader o L�wdin de la monocapa g-ZnO-4x4 con y sin impurezas de cromo y manganeso, para establecer la transferencia de carga.
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Authors

Name	Institution	Email
Gustavo Berrio	Universidad de C�rdoba	gberrioc@gmail.com
Jorge M. Osorio Guillen	Instituto de F�sica, Universidad de Antioquia	mario.osorio@udea.edu.co
C�sar Ortega L�pez	Universidad De C�rdoba	cesarorlo@gmail.com

Presentation

Room:	Principal Room
Date:	June 8, 2023
Hour:	14:00 - 14:20

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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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