Related papers: First-principles study of point defects in LiGaO2

La1-xCaxMnO3+delta and La1-xNaxMnO3+delta samples with well defined cation molecularity and oxygen contents are analyzed with XRPD, electrical conductivity, electron paramagnetic resonance and static magnetization measurements. Point…

We investigate the electronic structure of LiV2O4, for which heavy fermion behavior has been observed in various experiments, by the combination of the local density approximation and dynamical mean field theory. To obtain results at zero…

Nickel oxide, in particular in its doped, semiconducting form, is an important component of several optoelectronic devices. Doping NiO is commonly achieved either by incorporation of lithium, which readily occupies Ni sites…

We theoretically investigate defect formation energies in LaO$X$S$_2$ ($X=$Sb, Bi) using first-principles calculation. We find that the oxygen vacancy is relatively stable, where its formation energy is higher in $X=$ Sb than in $X=$ Bi. An…

The superconducting-state heat capacity of Na$_{0.3}$CoO$_{2}$$\cdot$1.3H$_{2}$O shows unusual, marked deviations from BCS theory, at all temperatures. At low temperatures the heat capacity has the $T^2$ dependence characteristic of line…

Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxygen. Using ab initio molecular dynamics simulations, we…

Low temperature specific heat, C, in magnetic fields up to Hc2 is reported for underdoped Ba(Fe0.955Co0.045)2As2 (Tc=8 K) and for three overdoped samples Ba(Fe1-xCox)2As2 (x=0.103, 0.13, and 0.15, Tc=17.2, 16.5, and 11.7 K respectively).…

We present a virtual ionic crystal (VIC) method to calculate energies of charged point defects on surfaces. No artificial charge but an actual zero-dimensional (0D) species is introduced to charge a defect. Effect of dielectric substrate on…

A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the…

Garnet-type Li7La3Zr2O12 (LLZO) is a solid electrolyte material with a low-conductivity tetragonal and a high-conductivity cubic phase. Using density-functional theory and variable cell shape molecular dynamics simulations, we show that the…

Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…

We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good…

Recent inelastic-neutron-scattering measurements of a low-energy phonon in Bi_2Sr_2CaCu_2O_8 provide enough information to place a lower bound on the energy gap magnitude at precise locations on the Fermi surface. Measurements of a few…

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…

Ultrawide bandgap semiconductor $\beta$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage…

Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…

This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…

The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…

Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition levels (CTLs) can depend on temperature, requiring accurate…

The gap structure of Sr$_2$RuO$_4$, which is a longstanding candidate for a chiral p-wave superconductor, has been investigated from the perspective of the dependence of its specific heat on magnetic field angles at temperatures as low as…