One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, ...

Using first-principles calculations, we show that a specific chemical ordering of Na and Bi in Na0.5Bi0.5TiO3 is responsible for the co-existence of its ferroelectric phases with rhombohedral R3c and monoclinic Cc structures, ...

Based on earlier results on the photocatalytic properties of MoS2, the 1T form of MoSe2, prepared by lithium intercalation and exfoliation of bulk MoSe2, has been employed for the visible-light induced generation of hydrogen. ...

Layered borocarbonitrides BCN and BC5N with a wide difference in composition have been prepared by the urea route. These 2D materials show a significant difference in the photoluminescence spectra, with BCN and BC5N showing ...

Technological growth has often been fueled by the discovery of materials exhibiting exotic properties and improved efficiency. With advances in computational resources and scientific theories, materials can be designed ...

Topological crystalline insulator (TCI), Pb0.6Sn0.4Te, exhibits metallic surface states protected by crystal mirror symmetry with negligibly small band gap. Enhancement of its thermoelectric performances needs tuning of ...

Layer-dependent electronic structure and properties of gallium monochalcogenides, GaX where X=S, Se, Te, have been investigated using first-principles calculations based on various functionals, with a motivation to assess ...

Using a combination of Landau theoretical analysis and first-principles calculations, we establish a spontaneous symmetry breaking of the metallic state of the 1T monolayer of MoS2 that opens up a band gap and leads to an ...

First principles searches are carried out for the existence of an asymptotic scaling law for the zero temperature phonon dispersion relation of several elemental crystalline solids in the high pressure regime. The solids ...

The discovery of the amazing properties of graphene has stimulated exploration of single- and few-layer structures of layered inorganic materials. Of all the inorganic 2D nanosheet structures, those of MoS2 have attracted ...