the one-third paradigm of pbe0 density functional, pbe0-1/3, has shown to be a successful method for various properties. in this paper, the applicability of pbe0-1/3 is put into broader perspective for transition metals chemistry. as a comparative study, the performance of pbe0 and pbe0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

Some transition metal oxides have frustrated electronic states under multiphase competition due to strongly correlated d electrons with spin, charge, and orbital degrees of freedom and exhibit drastic responses to external stimuli such as optical excitation. Here, we present photoemission studies on Pr0.55(Ca1 - ySry)0.45MnO3 (y = 0.25), SrTiO3, and Ti1 - xCoxO2 (x = 0.05, 0.10) under laser ill...

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have been widely used from nanodevices to energy harvesting/storage because of their tunable physical and chemical properties. In this work, we systematically investigate the effects of hydrogenation on the structural, electronic, magnetic, and catalytic properties of 33 TMDs based on first-principles calculations. We find that the st...

Alloying in 2D results in the development of new, diverse, and versatile systems with prospects in bandgap engineering, catalysis, and energy storage. Tailoring structural phase transitions using alloying is a novel idea with implications in designing all 2D device architecture as the structural phases in 2D materials such as transition metal dichalcogenides are correlated with electronic phase...

Transition metal chalcogenides are an important family of materials that have received significant interest in recent years as they have the potential for diverse applications ranging from use in electronics to industrial lubricants. One of their most exciting properties is the ability to generate electricity from incident light. In this perspective we will summarise and highlight the key resul...

Engineering electronic structure of atomically thin two-dimensional (2D) materials is of great importance to their potential applications. In comparison to numerous other approaches, such as strain and chemical functionization, alloying can continuously tune the band gaps in a wide energy range. Atomically thin 2D alloys have been prepared and studied recently due to their potential use in elec...

TiO2 nanoparticles, as a photocatalyst for oxidation of dimethyl methylphosphonate (DMMP) as an organophosphorus simulant of chemical warfare agent, were prepared by using sol-gel method. The prepared nanoparticles were then modified with transition metals in order to decrease the electron-hole recombination and increase the photocatalytic activity. Transition metal ions including Pt...

TiO2 nanoparticles, as a photocatalyst for oxidation of dimethyl methylphosphonate (DMMP) as an organophosphorus simulant of chemical warfare agent, were prepared by using sol-gel method. The prepared nanoparticles were then modified with transition metals in order to decrease the electron-hole recombination and increase the photocatalytic activity. Transition metal ions including Pt...