@article{
author = "Zagorac, Jelena B. and Jovanović, D. and Volkov-Husović, Tatjana and Matović, Branko and Zagorac, Dejan",
year = "2020",
abstract = "Ab initio data mining approach has been used in order to investigate B6O system and discover new possible modifications, besides experimentally known R-3m (alpha-B6O) structure and theoretically predicted Cmcm (beta-B6O) structure. DFT calculations were performed by two different functionals, LDA and PBE. In this work, we focus on the structure, mechanical, and electronic properties of the experimentally known alpha-B6O structure and newly predicted modifications with the B6O stoichiometry. Moreover, mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh's criterion, and hardness are given for the investigated modifications of B6O. In particular, we have investigated the influence of the high pressure on the electronic and mechanical properties. Results of our study provide more insight in the B6O superhard material and open new possibilities for various device applications.",
publisher = "IOP Publishing Ltd, Bristol",
journal = "Modelling and Simulation in Materials Science and Engineering",
title = "Structure prediction, high pressure effect and properties investigation of superhard B6O",
number = "3",
volume = "28",
doi = "10.1088/1361-651X/ab6ec8"
}