We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green’s function level, to systematically study impurity effects ...

Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lotof attention because of their tunable electronic and magnetic properties depending on surface functionalization. In ...

ABO(3) ceramics and their alloys form the basis of piezoelectricity based energy harvesting, actuators and electromechanical sensing for material health monitoring. Enhancing their electromechanical response is crucial for ...

In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these ...

Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations ...

Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field ...

Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve ...

In this study, we perform first principle calculations based on density functional theory (DFT) to obtain the ground state structural, elastic and dielectric properties of various ABO(3) type ceramics and their {A(x)A'((1-x))}BO3 ...

Transition to fast-ion conducting phase and liquid phase of SrCl2, was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ...

MXenes, two-dimensional (2D) transition metal carbides and nitrides displaying astonishing properties are emerged as a new class of two-dimensional (2D) layered materials. Motivated by the recent successful synthesis of ...