First Principles Electronic Structure Investigation Of Complex Oxides

This book is devoted to study the microscopic origin in terms of electronic structure description of many exciting and intriguing electrical and magnetic properties of different complex oxides and novel materials, employing primarily first principles density functional theory based (DFT) techniques. In particular, in this book discussed three different categories of complex oxides, namely i) perovskite structured 3d (Co based) and 4d (Ru based) transition metal oxides, second, the low dimensional quantum spin systems pristine and doped form, and third, the metalorganic hybrid compounds, Mn-succinate hybrid and Fe-Nb coordination polymer. This book started with an introduction of the complex oxides, structure-property relationship and detail review of the topic. Next the detail methodology of density functional theory for three different basis set and pseudopotentials are described along with the ab-initio molecular dynamics and dynamical mean field theory. Next the emerging electronic and magnetic properties of different class of oxides are discussed in the subsequent chapters followed by summary and outlook.