Premium
Stability and Pressure Dependent Properties of Ternary Lithium Borides of Gold and Silver (Phys. Status Solidi B 6/2018)
Author(s) -
Aydin Sezgin,
Şimşek Mehmet
Publication year - 2018
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.201870124
Subject(s) - lithium (medication) , ternary operation , stacking , materials science , crystal structure , density functional theory , crystallography , chemistry , computational chemistry , medicine , organic chemistry , computer science , programming language , endocrinology
The lithium gold borides (LiAu 3 B) offer great prospect for the most efficient of potential battery systems and also as superconducting material. Aydin and Şimşek investigate these compounds by density functional first‐principles calculations in article no. 1700666 . The skeleton of the crystal structure consists of infinitely parallel Au 3 B blocks which are generated by stacking trigonal prisms, and they are located at the corners of two‐dimensional pseudo honeycombs. The effect of lithium atoms to deviation of structural parameters is negligible. The pressure‐dependent behavior is remarkable, insofar as Li is becoming more electropositive with the increasing pressure, and contrary, Au 3 B units are more electronegative. Dynamic stability of the compound diminishes at about 20 GPa pressure. The structure is unstable in fully absence of Li atoms and in existence of Ag 3 B blocks.