Comparative analysis of magnetic and electronic properties of 2d phases of chromium tellurides

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Abstract

The first-principle modeling of two different quasi-two-dimensional phases based on the volume phases Cr2Te3 and CrTe3 is carried out. Structural relaxation of the obtained 2D compounds and their volumetric prototypes was performed within the framework of the density functional method and the projection plane wave method. Magnetic anisotropy in various crystallographic planes of quasi-two-dimensional structures and corresponding bulk materials has been studied. An increase in magnetic anisotropy was found during the transition from bulk phases to quasi-two-dimensional phases of Cr2Te3/CrTe3. A charge density map is constructed and the density of electronic states is found for 2D Cr2Te3 and CrTe3 materials.

About the authors

A. I. Kartsev

Computing Center of Far Eastern Branch of RAS; Bauman Moscow State Technical University

Author for correspondence.
Email: karec1@gmail.com
Russian Federation, Kim You Chen Str., 65, Khabarovsk, 680000; 2-nd Baumanskaya Str., 5, build.1, Moscow, 105005

A. A. Safronov

MIREA – Russian Technological University

Email: karec1@gmail.com
Russian Federation, prosp. Vernadskogo, 78, Moscow, 119454

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