Related papers: Evolution of the electronic and lattice structure …
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
The interplay between lattice distortions and charge carriers governs the properties of many functional oxides. In alkali-doped LiMgPO4, a significant enhancement in dosimetric response is observed, but its microscopic origin is not…
Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron…
Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
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…
Understanding the nature of electrical conductivity, superconductivity and magnetism between layers of oxides is of immense importance for the design of electronic devices employing oxide heterostructures. We demonstrate that resonant…
We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…
In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal-insulator transition.…
The electronic structure of a LaNiO$_3$ bilayer grown along the [111] direction and confined between insulating layers of LaAlO$_3$ is theoretically investigated using a combination of first principle calculations and effective…
We report strong localization of 2D electron gas in LaAlO3 / SrTiO3 epitaxial thin-film heterostructures grown on (LaAlO3)0.3-(Sr2AlTaO3)0.7 substrates by using pulsed laser deposition with in-situ reflection high-energy electron…
Small polarons remain a significant bottleneck in the realization of efficient devices using transition metal oxides. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain…
Substitution of La by Sr in the 25% Ni doped charge transfer insulator LaFeO3 creates structural changes that inflect the electrical conductivity caused by small polaron hopping via exchange interactions and charge transfer. The…
We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…
BiFeO$_3$ is a multiferroic material featuring ferroelectricity and noncollinear antiferromagnetism. Definitive and efficient control of the characteristic spin texture of BiFeO$_3$ is attractive for emerging quantum devices. In this…
We compute the electronic structure, spin and charge state of Fe ions, and structural phase stability of paramagnetic CaFeO$_3$ under pressure using a fully self-consistent in charge density DFT+dynamical mean-field theory method. We show…
Charge carrier localization in extended atomic systems has been described previously as being driven by disorder, point defects or distortions of the ionic lattice. Here we show for the first time by means of first-principles computations…
Defects play an important role in determining the type of carriers as well as on tuning the physical properties of layered materials. In this study, we have demonstrated that by varying the growth kinetics one can control the defects and…
We have studied the three-band Peierls-Hubbard model describing the Cu-O layers in high-T$_c$ superconductors by using Lanczos diagonalization and assuming infinite mass for the ions. When the system is doped with one hole, and when the…