In this thesis, a first principles study of the electronic properties and mechanical properties of transition metals, transition metal carbides and nitrides is presented.

• 过渡金属碳化物和氮化物具有高硬度、高熔点、耐磨损和耐腐蚀的优良特性,被广泛应用于切削刀具和用作硬质涂层。