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Pressure induced phase transitions of BNs
Author(s) -
Shirai K.,
Fujita H.,
KatayamaYoshida H.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301615
Subject(s) - pseudopotential , phase transition , boron nitride , diamond , materials science , condensed matter physics , graphite , stability (learning theory) , phase (matter) , polyamorphism , local density approximation , statistical physics , chemical physics , physics , nanotechnology , quantum mechanics , electronic structure , computer science , machine learning , composite material
Phase stability and phase transitions of boron nitride polymorphoic modifications have been re‐examined by using a first‐principles pseudopotential method based on the local‐density approximation. In order to study systematically, the graphite–diamond transition is also examined. The present result again confirms that the dense form is more stable than the layered form. However, this might not be conclusive, because the accuracy of the used exchange‐correlation functionals has yet been established.