Related papers: First-principles study on luminescence properties …
Lead halide perovskites (LHPs) are promising materials for opto-electronics and photovoltaics, thanks to favorable characteristics and low manufacturing costs enabled by solution processing. In light of this, it is crucial to assess the…
Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native point defects (Ga and N vacancies) and…
We characterize the optical coherence and energy-level properties of the 795 nm $^3$H$_6$ to $^3$H$_4$ transition of Tm$^{3+}$ in a Ti$^{4+}$:LiNbO$_{3}$ waveguide at temperatures as low as 0.65 K. Coherence properties are measured with…
The controlled modification of the electronic properties of ZnO nanorods via transition metal doping is reported. A series of ZnO nanorods were synthesized by chemical bath growth with varying Co content from 0 to 20 atomic % in the growth…
We report the structural, magnetic and electrical transport properties of Y$_2$Ir$_{2-x}$Cr$_x$O$_7$ pyrochlore iridates. The chemical doping leads to order of magnitude enhancement of electrical conductivity. The introduction of Cr3+ at…
Luminescence in Eu$^{2+}$ activated materials corresponds to a transition from an excited state where the lowest Eu 5$d$ level is filled with one electron (often called the (Eu$^{2+}$)$^*$ state) to the ground state with half-filled 4$f$…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…
In this review, I present the electronic properties of the beta-pyrochlore oxide CsW2O6 and other related materials. At 215 K, CsW2O6 exhibits an electronic phase transition to a nonmagnetic insulating state, which exhibits a complex…
The effect of luminescent enhancement under exchange of the auxiliary ligand in Europium(III) tris(1,3-diphenyl-1,3-propanedionato) monohydrate was investigated by steady-state and time-resolved transient absorption spectroscopy. The…
Rare-earth (RE) doped GaN is of interest for optoelectronics and spintronics and potentially for quantum applications. A fundamental understanding of the interaction between RE dopants and the semiconductor host is key to realizing the…
The physical properties of La$_4$Ni$_3$O$_{10}$ with a 2D-like Ruddlesden-Popper-type crystal structure are extraordinarily dependent on temperature and chemical substitution. By introducing Al$^{3+}$ atoms ($x$) randomly at the Ni-sites,…
Perovskite nitrides are starting to be explored for their promising properties distinct from their oxide counterparts. Here, through first-principles density functional computations, we study the intricate relationship between…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
Structure and energetics of rare-earth (RE) defects and luminescence of RE and related defects in zincblende zinc sulfide (ZnS) are investigated using hybrid density-functional defect calculations. We find that europium (Eu) is stable…
All-inorganic lead halide perovskite nanocrystals (NCs) show potential in optoelectronic devices, though their stability and efficiency have yet to improve. In this work, we explore the effect of bivalent metal site doping on the…
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility with Li metal anodes. Ionic diffusivity in these ceramics is…
The $f$-$d$ magnetic exchange interaction is considered to be a key ingredient for many exotic topological phases in pyrochlore iridates. Here, we have investigated the evolution of structural, magnetic and electronic properties in doped…
The occurrence of high temperature superconductivity, and the competition with magnetism, in stoichiometric and doped LaOFeAs and isostructural iron-oxypnictides is raising many fundamental questions about the electronic structure and…