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The effects of Co2+ doping on the structural, magnetic and dielectric properties of the multiferroic frustrated antiferromagnet Mn3TeO6 have been investigated. Ceramic samples of the solid solution series Mn3-xCoxTeO6 were prepared by a…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
Single-photon emitters (SPEs) are crucial for quantum technologies such as quantum simulation, secure quantum communication, and precision measurements. Two-dimensional transition metal dichalcogenides (TMDCs) are promising SPE candidates…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Optical coherence lifetimes and decoherence processes in erbium-doped lithium niobate (Er$^{3+}$:LiNbO$_3$) crystalline powders are investigated for materials that underwent different mechanical and thermal treatments. Several complimentary…
We present a detailed spectroscopic study of the photoluminescence quenching in an epitaxial structures containing CdSe/ZnSe quantum dots doped with low concentration of Mn$^{2+}$ ions. Our time-resolved and time-integrated experiments…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
Nitride perovskites are an emerging class of materials that have been predicted to display a range of interesting physics and functional properties, but they are under-explored due to the difficulty of synthesizing oxygen-free nitrides.…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
Pb-based perovskites are considered to be the most efficient materials for energy harvest. However, real-time application is limited because of their toxicity. As a result, lead-free perovskites that offer similar advantages are potential…
Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…
The lanthanide pyrochlore oxides Ln$_2$B$_2$O$_7$ are one of the most intensely studied classes of materials within condensed matter physics, firmly centered as one of the pillars of frustrated magnetism. The extensive chemical diversity of…
We use molecular dynamics with a first-principles based shell model potential to study pyroelec- tricity in lithium niobate. We find that the primary pyroelectric effect is dominant, and pyroelec- tricity can be understood simply from the…
Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…
Structural and Optical properties of the (Na0.5 K0.5)y Li 1-y NbO3 (y = 0.934 & 0.936) ceramics have been explored in terms of the X-Ray diffraction patters, Rietveld analysis, UV-Vis spectroscopy, and Kubelka-Munk functions. Rietveld…
Pyrochlore iridates have recently attracted growing interest in condensed matter physics because of their potential for realizing new topological states. In order to achieve such quantum states, it is essential to understand themagnetic…
Halide perovskites have emerged as revolutionary materials for high performance photovoltaics and optoelectronics due to their superior optoelectronic properties. The physical origin for the superior optoelectronic properties of halide…
Nickel oxide is a versatile p-type semiconducting oxide with many applications in opto-electronic devices, but high doping concentrations are often required to achieve necessary electrical conductivity. In contrast to many other transparent…
We have investigated the structural, electronic, and magnetic properties of the pyrochlore iridates Eu2Ir2O7 and Pr2Ir2O7 using a combination of resonant elastic x-ray scattering, x-ray powder diffraction, and resonant inelastic x-ray…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…