Configurational order-disorder induced metal-nonmetal transition inB13C2studied with first-principles superatom-special quasirandom structure method

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

Annop Ektarawong, Sergey Simak, Lars Hultman, Jens Birch and Björn Alling, Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method, 2015, Physical Review B. Condensed Matter and Materials Physics, (92), 1, 014202. http://dx.doi.org/10.1103/PhysRevB.92.014202 Copyright: American Physical Society http:/...

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

Patterning Superatom Dopants on Transition Metal Dichalcogenides.

This study describes a new and simple approach to dope two-dimensional transition metal dichalcogenides (TMDCs) using the superatom Co6Se8(PEt3)6 as the electron dopant. Semiconducting TMDCs are wired into field-effect transistor devices and then immersed into a solution of these superatoms. The degree of doping is determined by the concentration of the superatoms in solution and by the length ...

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 ternary fcc solution phases from special quasirandom structures

In the present work, ternary special quasirandom structures SQSs for a fcc solid solution phase are generated at different compositions, xA=xB=xC= 1 3 and xA= 1 2 , xB=xC= 1 4 , whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-pri...