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Local Atomic Arrangements and Band Structure of Boron Carbide
Author(s) -
Rasim Karsten,
Ramlau Reiner,
LeitheJasper Andreas,
Mori Takao,
Burkhardt Ulrich,
Borrmann Horst,
Schnelle Walter,
Carbogno Christian,
Scheffler Matthias,
Grin Yuri
Publication year - 2018
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201800804
Subject(s) - boron carbide , materials science , crystal structure , boron , chemical physics , ab initio , carbide , electronic structure , band gap , ceramic , electronic band structure , ab initio quantum chemistry methods , crystal structure prediction , crystal (programming language) , crystallography , nanotechnology , computational chemistry , chemistry , condensed matter physics , molecule , physics , optoelectronics , metallurgy , computer science , organic chemistry , programming language
Boron carbide, the simple chemical combination of boron and carbon, is one of the best‐known binary ceramic materials. Despite that, a coherent description of its crystal structure and physical properties resembles one of the most challenging problems in materials science. By combining ab initio computational studies, precise crystal structure determination from diffraction experiments, and state‐of‐the‐art high‐resolution transmission electron microscopy imaging, this concerted investigation reveals hitherto unknown local structure modifications together with the known structural alterations. The mixture of different local atomic arrangements within the real crystal structure reduces the electron deficiency of the pristine structure CBC+B 12 , answering the question about electron precise character of boron carbide and introducing new electronic states within the band gap, which allow a better understanding of physical properties.