Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB<sub>4</sub> as a hard material

Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB₄ as a hard material

Li Xiao-Hong^{1, 2, †}, Cui Hong-Ling¹, Zhang Rui-Zhou¹

(color online) (a) The band structure of Pnnm-CrB₄ along the high-symmetry points. (b) The total density of state of Pnnm-CrB₄. (c) The partial density of states of Cr and B atoms. The Fermi level is at the energy 0 eV.