Electronic Structure of Alloys, Surfaces and ClustersAbhijit Mookerjee, D.D. Sarma Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, surfaces and clusters. Understanding the electronic structure of these systems is fundamental not only for the basic science, but also constitutes a very important step in various technological aspects, such as tuning their stabilities, chemical and catalytic reactivities and magnetism. Expert practitioners give an up-to-date account of the field with enough detailed background so that even a newcomer can follow the development. The theoretical framework is discussed in addition to the present status of knowledge in the field. Electronic Structure of Alloys, Surfaces and Clusters also includes an extensive bibliography which provides a comprehensive reading list of work on the topic. |
Contents
Introduction to linear band structure methods | 22 |
Introduction to augmented space methods | 71 |
Electronic structure of disordered alloys using | 106 |
Application of the augmented space recursion to the study | 168 |
Estimation of electronic interaction strengths from | 230 |
Equilibrium and nonequilibrium statistical mechanics | 261 |
Other editions - View all
Electronic Structure of Alloys, Surfaces and Clusters Abhijit Mookerjee,D.D. Sarma Limited preview - 2002 |
Common terms and phrases
alloys Andersen approach approximation atomic sphere band structure basis set binary binding energy bonding boundary cell charge density charge fluctuation Chem cluster concentration Condens configuration averaged configuration space continued fraction convergence correlation Coulomb interaction strength defined density functional theory described disordered effective pair electronic structure empty spheres energy functional Energy Ryd equation errors Fermi energy Figure finite first-principles Green function Gunnarsson Hamiltonian Haydock hopping interaction impurity integrals interface intermetallic interstitial ions Jepsen kinetic energy KKR-CPA Kudrnovský lattice layer Lett linear magnetic magnetic moment matrix elements Methfessel molecular dynamics Mookerjee muffin-tin nearest-neighbour neighbouring obtained orthogonal overlap pair interactions PDOS phase stability physical potential parameters Prasad properties pseudopotential random real space recursion Schrödinger equation screening self-consistent short-ranged order simulation solution spin surface symmetry TB-LMTO technique temperature theorem theory tight-binding total energy transition metal values variation wavefunctions