Structural, mechanical and electronic properties of OsTM and TMOs_2 (TM = Ti, Zr and Hf): First-principles calculations

摘要

The first-principles calculations have been performed to study the structural, elastic, mechanical and electronic properties of cubic OsTM (TM = Ti, Zr, and Hf) and hexagonal TMOs_2 compounds. The calculated structural parameters are in good agreement with the available experimental data. To the best of our knowledge, the elastic constants of OsTM and TMOs_2 compounds have been obtained for the first time. The calculated elastic and mechanical properties show that these compounds have no superhard character. These compounds are mechanically stable and behave in ductile manner. The electronic band structures and densities of states of OsTM and TMOs_2 compounds have been analysed. OsTM has a mixture of covalent-ionic and metallic character, and TMOs_2 has strong metallic nature.