Computational Design of Metal Hexaborides: From Electronic Structure to Extreme-Environment Applications

Abstract:  

Metal hexaborides (MB6) are non-oxide ceramics whose distinctive electronic, magnetic, and optical properties enable applications ranging from lightweight armor and electron emission to gas storage and n-type thermoelectrics. Their cubic structure comprises covalently bonded B6 octahedra enclosing an electropositive metal ion that donates charge to the boron framework, thereby governing conductivity and key thermophysical responses.