Open AccessMETHODOLOGY OF CONVERTING OF THE COORDINATES OF THE BASIS ATOMS IN A UNIT CELL OF CRYSTALLINE Β-GA2O3, SPECIFIED IN A MONOCLINIC CRYSTALLOGRAPHIC SYSTEM, IN THE LABORATORY CARTESIAN COORDINATES FOR COMPUTER APPLICATIONS
Author(s) -
Р. М. Балабай,
Марина Валеріївна Науменко
Publication year - 2021
Publication title -
fotoèlektronika
Language(s) - English
Resource type - Journals
ISSN - 0235-2435
DOI - 10.18524/0235-2435.2020.29.225463
Subject(s) - cartesian coordinate system , monoclinic crystal system , basis (linear algebra) , orthogonal coordinates , crystallography , unit (ring theory) , crystal structure , computer science , coordinate system , computational science , geometry , mathematics , chemistry , artificial intelligence , mathematics education
One of the most important areas of modern technology is the creation of new structural materials with predetermined properties. Along with industrial methods for their preparation and technologies associated with the artificial growth of crystalline structures, various methods of computer modeling of new materials have recently become increasingly important. Such approaches can significantly reduce the number of full-scale experiments. Many applications of the computational materials science are related to the need to establish a relationship between structure and electronic characteristics, and other physical properties of crystals. This article on the example of crystalline β-Ga2O3 presents the algorithms used in the converting of the coordinates of the basis atoms in a unit cell of crystal, specified in a crystallographic system, in the Cartesian coordinates for the computational experiment.