This book presents a systematic description of the electronic and physico-chemical properties of transition-metal carbides and nitrides. This is the first book devoted to the theoretical modelling of refractory carbides and nitrides and alloys based on them. It makes use of computational methods to calculate their spectroscopic, electric, magnetic, superconducting, thermodynamical and mechanical properties. Calculated results on the electronic band structure of ideal binary transition metal carbides and nitrides are presented, and the influence of crystal lattice defects, vacancies and impurities are studied in detail. Data available on chemical bonding and the properties of multi-component carbide- and nitride-based alloys, as well as their surface electronic structure, are described and compared with those of bulk crystals.
1. Theoretical methods used to calculate the electronic structure and properties of refractory compounds; 2. Electronic structure, chemical bonding and properties of binary carbides; 3. Electronic structure and interatomic interactions in transition-metal nitrides; 4. Electronic structure and properties of nonstoichiometric carbides and nitrides; 5. S-, P-element impurities in carbides, nitrides, and their solid solutions; 6. Hydrogen-containing carbides and nitrides and their solid solutions; 7. Influence of metal sublattice doping on electronic properties of carbides and nitrides; 8. Electronic structure of carbides and nitrides surface.
