Open AccessМагнитные, электронные и оптические свойства тетраборатов NiB-=SUB=-4-=/SUB=-O-=SUB=-7-=/SUB=- и CoB-=SUB=-4-=/SUB=-O-=SUB=-7-=/SUB=- в трех структурных модификациях
Author(s) -
А.С. Шинкоренко,
В. И. Зиненко,
М.С. Павловский
Publication year - 2021
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2021.03.50591.105
Subject(s) - dielectric , density functional theory , enthalpy , band gap , space group , materials science , symmetry (geometry) , software package , condensed matter physics , electronic band structure , space (punctuation) , chemistry , crystallography , computational chemistry , thermodynamics , physics , x ray crystallography , quantum mechanics , diffraction , mathematics , software , philosophy , linguistics , optoelectronics , geometry , computer science , programming language
Within a framework of the density functional theory using the VASP software package, physical properties of tetraborate compounds NiB4O7 and CoB4O7 in three structural modifications with space symmetry groups of Pbca, Cmcm and P6522 were calculated. The dependences of the enthalpy of compounds on pressure in studied structural modifications are calculated. The calculated electron densities of states and band structures showed that studied compounds in all considered modifications are dielectrics with a band gap of 3-4 eV. The calculation of the magnetic exchange constants was carried out in the Heisenberg model, which showed qualitative agreement with experiment.