Related papers: First-principles study on luminescence properties …
The development of efficient photoelectrodes via defect engineering of wide-band gap metal oxides has been the prime focus for many years. Specifically, the effect of carbon defects in wide-band gap metal oxides on their performance in…
LaOBiPbS$_3$ is a kind of pnictogen-dichalcogenide layered compounds, which have recently been experimentally investigated as thermoelectric materials owing to their low thermal conductivity and high controllability of constituent elements.…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
In accordance with a relation between the lattice parameter c and the concentration of holes p, which has been found earlier for the YBa2Cu3O6+d compound, we obtain the p parameter in the same manner for the solid solution Nd1.2Ba1.8Cu3O6+d…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles…
Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density approximation plus a Hubbard U correction (LDA+U) as the starting point. Good agreement between the G0W0 density of states and…
We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…
In this work we report a structural, electrical and magnetic characterization of the La1-xNaxMn1-yRuyO3+d (LNMRO) system with x = 0.05, 0.15 and y = 0, 0.05, 0.15, also comprising an investigation of the role of the oxygen content on the…
Er-doped phosphate glasses were fabricated by melt-quenching technique. The changes in their thermal, structural and luminescence properties with the addition of Al2O3, TiO2 or ZnO were studied. Physical and thermal properties were…
The incorporation of Eu into the diamond lattice is investigated in a combined theoretical-experimental study. The large size of the Eu ion induces a strain on the host lattice, which is minimal for the Eu-vacancy complex. The oxidation…
The conductivity of the electron hole and polaron conductor La1-xSrxFe0.75Ni0.25O3-{\delta}, a potential cathode material for intermediate temperature solid oxide fuel cells, was studied for 0 <x < 1 and for temperatures 300 K <T < 1250 K.…
High pressure x-ray diffraction (XRD) measurements on RMnO3 (R=Dy, Ho and Lu) reveals that varying structural changes occurs for different R ions. Large lattice changes (orthorhombic strain) occur in DyMnO3 and HoMnO3 while the Jahn-Teller…
Tetrahedrite (copper antimony sulfosalt) is promising p-type themoeletric material due to very low intrinsic thermal conductivity and moderately-high power factor, with one of the limitations being lack of n-type variant to create…
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…
Doping of strongly layered ionic oxides is an established paradigm for creating novel electronic behavior. This is nowhere more apparent than in superconductivity, where doping gives rise to high temperature superconductivity in cuprates…
A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (RFB). Here, we employ Car-Parrinello molecular dynamics…
Calcium fluoride has been widely used for light up-/down-conversion luminescence by accommodating lanthanide ions as sensitizers or activators. Especially, Yb-doped \ce{CaF2} exhibits unique defect physics, causing various effects on the…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
Shining light on a mixed ionic-electronic conductor induces variations in both its electronic and ionic behaviors. While optoelectronic processes in semiconductors with negligible ionic conductivities are well understood, the role of mobile…