Electronic structures, phase stability and hardness of technetium boride: First-principles calculation

Chemical bonding, elastic behavior, phase stability and hardness of TcB have been systematically studied with first-principles calculation. Results indicate that chemical bonding of TcB contains covalent, ionic and metallic components. Phase stability of TcB can be understood in terms of band filling, and hexagonal wurtzite structure is indicated to be more stable than others. Studies of hardness, elastic behavior and anti-compressibility demonstrate that there is no obvious connection between hardness and bulk modulus or anti-compressibility and hardness calculation also indicates that TcB-wurtzite is a kind of potentially hard material.