Related papers: Polaronic contributions to oxidation and hole cond…
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
Many materials exhibit various types of phase transitions at different temperatures, with many also demonstrating polymorphism. Doping materials can significantly alter their conductivity. In light of this, we have investigated the…
Two extreme members of the cobaltite series, LaCoO3 and DyCoO3, were investigated by the electrical resistivity and thermopower measurements up to 800-1000 K. Special attention was given to effects of extra holes or electrons, introduced by…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
Polaron formation following optical absorption is a key process that defines the photophysical properties of many semiconducting transition metal oxides, which comprise an important class of materials with potential optoelectronic and…
Lead halide perovskite semiconductors are soft, polar, materials. The strong driving force for polaron formation (the dielectric electron-phonon coupling) is balanced by the light band effective-masses, leading to a strongly-interacting…
Among various perovskite proton conducting oxides, Y-doped BaZrO3 perovskite is a promising material for electrochemical hydrogen devices due to the good chemical stability and higher proton conductivity at higher operating temperatures…
The present {\em ab initio} study shows that in BaBiO$_3$, Bi$^{3+}$ sites can trap two holes from the valence band to form Bi$^{5+}$ cations. The trapping is accompanied by large local lattice distortions, therefore the composite particle…
Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical…
We discuss the adiabatic self-trapping of small polarons within the density functional theory (DFT). In particular, we carried out plane-wave pseudo-potential calculations of the triplet exciton in NaCl and found no energy minimum…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
The polar metal is a material that hosts both polar distortion and metallicity. Such a material is expected to show exotic magneto-electric phenomena if superconducts. Here, we theoretically explore ferroelectric and superconducting…
Perovskite structure materials based on the Ba1-xGdxTiO3 system, where x = 0.001, 0.002, 0.003, 0.004 and 0.005, were prepared via the Pechini chemical synthesis route. The dielectric properties have been analyzed over a wide temperature…
Dielectric capacitors are widely used in pulsed power electronic devices due to their ultrahigh power densities and extremely fast charge/discharge speed. To achieve enhanced energy storage density, both maximum polarization (Pmax) and…
Oxidizing Fe-doped BaTiO$_3$ is commonly expected to convert substitutional Fe$^{3+}$ acceptors into formal Fe$^{4+}$ centers. Yet, the experimentally accessible picture based on electron-paramagnetic resonance (EPR) is dominated by…
The photo-induced electron and hole transfer across the semiconductor-dielectric interface in trap dominated p-type organic field-effect transistors (OFETs) has been investigated. It has been observed that the transfer of electrons into the…
Acceptor-bound holes in oxides often localize asymmetrically at one out of several equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry-broken polaronic hole-localization in oxides, standard local density…
Electric conductivity and structural details of the hole-doped polaron conductor La0.9Sr0.1FeO3 (LSF10) are reported. The conductivity of a single crystal shows an exponential increase with temperature with a maxi-mum of 100 S/cm at 700 K…
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…