Electronic structure, chemical bonding and properties of binary carbides

Transition metal binary carbides represent one of the most studied groups of refractory compounds. They display a unique set of mechanical, thermal and electromagnetic properties, see Toth (1971), Samsonov and Vinitsky (1976), which attract close attention to the peculiarities of their electronic structure and interatomic interactions. As a result, some of the refractory carbides have become classical objects of quantum-chemical investigations and their electronic structures have been studied using almost all computational techniques. 

In this chapter we begin a systematic description of the electronic structure investigations of d-metal refractory compounds. As was mentioned in the Preface, this book is dedicated mainly to the analysis of results obtained by theoretical methods, and, therefore, both in this and subsequent chapters we use experimental data only when they are necessary for comparison with computational results. A considerable proportion of the papers dealing with the electronic structure calculations of binary phases describe results obtained simultaneously for carbides and nitrides. This chapter is limited to the description of the electronic structure of carbides only, necessary comparisons with nitrides being made in Chapter 3. The investigations of the electronic structure of nonstoichiometric refractory compounds are analysed in Chapter 4. 

---

Electronic structure, chemical bonding and properties of binary carbides... 

---