Electronic Structure of Refractory Carbides and Nitrides [Paperback]

Focuses on electronic structure and properties of superhard and strong refractory materials.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.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.This book presents a systematic description of the electronic and physico-chemical properties of transition metal carbides and nitrides. The discussion is devoted to the theoretical modeling of refractory carbides and nitrides and alloys based on them, and the authors uniquely make use of computational methods to calculate their spectroscopic, electric, magnetic, superconducting, thermodynamical, and mechanical properties.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.