The broad aim of this thesis is to study different classes of two-dimensional (2D) materials using first-principles methods. Surfaces and 2D systems are interesting for a large number of reasons. Atoms at the surface ...

This is a synopsis of the thesis entitled "Topics in Dynamics, Thermodynamics and Electronic Structure of Supercooled Liquids.", delivered by Ashwin S. Sampangiraj of the Theoretical Sciences Unit, Jawaharlal Nehru Centre ...

In this thesis, we have developed formaUsms to obtain an insightful partitioning of electron charge density of materials in terms of the localized orbital description of electrons and implemented them in a plane wave ...

We introduce some basic terms pertinent to our work and define the quantities that shall be used in later calculations. For the sake of Figure 1: Schematic representation of a rugged fitness landscape with many fitness ...

The interaction driven metal-to-insulator transition, widely known as Mott transition, is still an open problem in electronic correlation physics. In this thesis, we use quantum many-body approaches within the framework ...

According to the Encyclopedia Britannica a gel is a coherent mass consisting of a liquid in which particles too small to be seen in an ordinary optical microscope are either dispersed or arranged in a fine network ...

Richard Feyman in 1959, in his speech titled ' There is Plenty of Room at the Bottom ' envisaged a scenario, long before the means to achieve it was even vaguely known i.e to write the entire pages of the Encyclopedia ...

The main themes of the work presented in this thesis were, broadly, motivated by ideas of designing newer and more compact nano-structured materials for information storage. Both ferroelectric and ferromagnetic materials ...

Low-dimensional materials are of great interest to both theorists and experimentalists alike, owing to their novel properties which arise mainly because of a host of quantum confinement effects [1–7]. Due to the constrained ...