Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method

Disordered Icosahedral Boron-Rich Solids − A Theoretical Study of Thermodynamic Stability and Properties

This thesis is a theoretical study of configurational disorder in icosahedral boronrich solids, in particular boron carbide, including also the development of a methodological framework for treating configurational disorder in such materials, namely superatom-special quasirandom structure (SA-SQS). In terms of its practical implementations, the SA-SQS method is demonstrated to be capable of eff...

First-principles study of configurational disorder in B4C using a superatom-special quasirandom structure method

First-principles study of configurational disorder in icosahedral boron-rich solids

This thesis is a theoretical study of configurationally disordered icosahedral boronrich solids, in particular boron carbides, using density functional theory and alloy theory. The goal is to resolve discrepancies, regarding the properties of boron carbides, between experiments and previous theoretical calculations which have been a controversial issue in the field of icosahedral boron-rich sol...

Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations

Abrikosov, Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations, 2007, Physical Review B. We describe an efficient first-principles method that can be used to calculate mixing enthalpies of transition metal nitrides with B1 structure and substitutional disorder at the metal sublattice. The technique is based on the density functional theory. The independent ...

Design of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study

The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...