Second-order nonlinear optical (NLO) materials have drawn enormous academic and
technological attention attributable to their indispensable role in laser frequency conversion …

Infrared nonlinear optical (IR NLO) materials are of great significance in the development of
IR laser technology. But rationally designing high‐performance IR NLO materials remains a …

Antimony (III) borates with a stereochemical active lone pair remained unknown, although
the first antimony borate was reported more than twenty years ago. Now, the first antimony …

A series of full-Heusler based on rare earth Ag2YB (Y= Nd, Sm, Gd) are studied by
linearized augmented plane waves with total potential (FP-LAPW) method. We have …

As a possible suitor for application of solar cells and thermoelectric, halide based double
perovskites has been developed due to their ecosystem stability, non-toxicity and noticeable …

Nonlinear optical (NLO) materials have received unprecedented attention owing to their
capability of frequency conversion in the photoelectric fields. Yet, how to acquire a crystal …

Hydrogen storage is a critical step for commercialisation of hydrogen consumed energy
production. Among other storage methods, solid state storage of hydrogen attracts much …

A new nonlinear optical (NLO) oxysulfide, Sr6Cd2Sb6O7S10, which contains the functional
groups [SbOxS5− x] 7−(x= 0, 1) with a 5s2 electron configuration, is synthesized by a solid …

Our comparative study is carried out on different structural, elastic, electronic, and optical
properties of two new half-Heusler CaCuP and CaAgP compounds by using first-principles …

Aroused by plant photosynthesis, Z-scheme heterostructures have been considered as a
potential photocatalyst for solar-driven water splitting to solve the current energy crisis …