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 ...

We have demonstrated engineering of the electronic band gap of the hybrid materials based on POMs (polyoxometalates), by controlling its structural complexity through variation in the conditions of synthesis. The pH- and ...

Using in situ Raman scattering from phosphorene channel in an electrochemically top-gated field effect transistor, we show that phonons with A(g) symmetry depend much more strongly on concentration of electrons than that ...

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 ...

Among the panoply of exciting properties that metal-organic frameworks (MOFs) exhibit, fully reversible pressure-induced phase transformations (PIPTs) are particularly interesting as they intrinsically relate to the ...