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 ...

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 ...

?-Pu2O3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu2O3 and PuO2 which are in the form of layers one on another [1]. Here we have ...

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 ...

ABO3 perovskite ceramics due to their chemical nature and size difference of the cations A (where A is a divalent metal) and B (where B is a tetravalent metal) have non-centro-symmetric polymorphs and display significant ...

?-Pu 2 O 3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu 2 O 3 and PuO 2 which are in the form of layers one on another [1]. Here we have ...

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 ...