Understanding Properties of Atoms, Molecules and Materials

In a technology driven civilization the quest for new and smarter materials is everlasting. They are required as platforms for developing new technologies or for improving an already existing technology. The discovery of a new material is no longer chance driven or accidental, but is based on careful reasoning structured by deep understanding of the microconstituents of materials - the atoms and molecules in isolation or in an assembly. That requires fair amount of exposure to quantum and statistical mechanics. Understanding Properties of Atoms, Molecules and Materials' is an effort (perhaps the first ever) to bring all the necessary theoretical ingredients and relevant physical information in a single volume. The book introduces the readers (first year graduates) or researchers in material chemistry/engineering to elementary quantum mechanics of atoms, molecules and solids and then goes on to make them acquainted with methods of statistical mechanics (classical as well as quantum) along with elementary principles of classical MD simulation. The basic concepts are introduced with clarity and illustrated with easy to grasp examples, thus preparing the readers for an exploration through the world of materials - the exotic and the mundane. The emphasis has been on the phenomena and what shapes them at the fundamental level. A comprehensive description of modern designing principles for materials with examples is a unique feature of the book.

The highlights of the book are comprehensive introduction and analysis of

• Quantum states of atoms and molecules
• The translational symmetry and quantum states in periodic and amorphous solids
• Band structure and tuning
• Classical and quantum statistics with applications to ideal gases (photons, phonons and electrons, molecules)
• Quantum states in type-I and type-II superconductors (elementary theory included)
• Magnetic materials, materials with GMR and CMR
• Shape memory effects in alloys and materials
• 2D materials (graphene and graphene analogus)
• NLO and photovoltaic materials
• Hydrogen storage material for mitigating the looming energy crisis
• Quantum states in low and high band gap semiconductors
• Semimetals
• Designer materials, etc.

The volume is designed and organized to create interest in the science of materials and the silent revolution that is redefining the goals and boundaries of materials science continuously.

Prof. Pranab Sarkar received his PhD from Indian Association for the Cultivation of Science, Kolkata, India in 1997. After pursuing his postdoc- toral research in the University of Montreal, Canada, Dr. Sarkar started his professional career in the Dept. of Chemistry, Visva-Bharati, Santiniketan, India in the year 1999. He also served as a visiting Scientist at the University of Saarland, Germany during the period of 2001-2003. Presently, he is a Professor in the Dept. of Chemistry, Visva-Bharati, Santiniketan. Professor Sarkar is an expert in the field of Computational Materials Science and his primary research interest is to employ state of the art theoretical methods to understand and predict material properties at nanoscale. He has made significant contributions to the identification of suitable materials for green sustainable energy and also for spintronic applications. He has published more than 165 papers in internationally reputed journals and a number of book chapters and reviews.

Prof. Sankar Prasad Bhattacharyya is fellow of the Indian Academy of Sciences and spent three years (2012-2015) in the Dept. of Chemistry, IIT Bombay as Raja Ramanna Fellow, Department of Atomic Energy, GOI. He retired as Senior Professor of Physical Chemistry, Indian Association for the Cultivation of Science (IACS), Kolkata. Presently he is a visiting Professor at the School of Chemical Sciences, IACS Uni- versity, Kolkata, India. His main research interest is in the area of quantum chemistry and his distinguished career in the theoretical chemistry spans a period of over 35 years. His work on the development of new computational techniques, with particlular focus on global opti- mizations, for the treatment of complex problems in molecular chemistry and physics is well documented by an impressive list of highly influential publications in the field, devoted both to traditional mathematical techniques and more recently, to soft computing-oriented approaches. He has supervised more than 20 PhD and 30 undergraduate project students. His publications included more than 200 papers in peer-reviewed journals and a number of book chapters.