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Many transition metal oxides (TMOs) are Mott insulators due to strong Coulomb repulsion between electrons, and exhibit metal-insulator transitions (MITs) whose mechanisms are not always fully understood. Unlike most TMOs, minute doping in…
The effects of lattice distortion and chemical disorder on charge transport properties of two-terminal zigzag phosphorene nanoribbons (zPNRs), which shows resonant tunneling behavior under an electrical applied bias, are studied. Our…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
Understanding the charge carrier transport in the disordered organic molecular semiconductors is a fascinating and still unresolved problem in modern condensed-matter physics, yet has an extremely important bearing on their application in…
We investigate the nature of the electronic ground state and electron-lattice couplings for doped chains of CuO_4 plaquettes or CuO_6 octahedra. The undoped configuration implies here Cu 3d^9 and O 2p^6 formal valence states. The results of…
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 show that lightly doped holes will be self-trapped in an antiferromagnetic spin background at low-temperatures, resulting in a spontaneous translational symmetry breaking. The underlying Mott physics is responsible for such novel…
We propose and study theoretically a new mechanism of electron-impurity scattering in doped seminconductors with large dielectric constant. It is based upon the idea of \textit{vector} character of deformations caused in the crystalline…
Understanding the interplay between the structural, chemical and physical properties of nanomaterials is crucial for designing new devices with enhanced performance. In this regards, doping of metal oxides is a general strategy to tune…
The control over material properties attainable through molecular doping is essential to many technological applications of organic semiconductors, such as OLED or thermoelectrics. These excitonic semiconductors typically reach the…
Controlling the effects of photoexcited polarons in transition metal oxides can enable the long timescale charge separation necessary for renewable energy applications as well as controlling new quantum phases through dynamically tunable…
The role of lattice distortion in the charge, orbital and spin ordering in half doped manganites has been investigated. For fixed magnetic ordering, we show that the cooperative lattice distortion stabilize the experimentally observed…
We present the results of Monte-Carlo simulations of the charge carrier transport in a disordered molecular system containing spatial and energetic disorders using the dipolar glass model. Model parameters of the material were chosen to fit…
We show that doping of hole charge carriers leads to formation of electric dipolar clusters in cuprates. They are created by many-body interactions between the dopant ion outside and holes inside the CuO planes. Because of the two-fold…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
Acceptor-doped perovskite oxides like BaZrO$_3$ are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier, such as solid oxide fuel cells and hydrogen separation membranes. While ionic…
We study the Monte Carlo dynamics of strongly correlated classical particles coupled to lattice degrees of freedom that exhibit the neutral-ionic transitions in one dimension, relevant to the organic compounds TTF-CA and TTF-BA. The…
Polarons play a major role in the description of optical, electrical and dielectrical properties of several ferroelectric oxides. The motion of those particles occur by elementary hops among the material lattice sites. In order to compute…
During plastic deformation, metals change shape while continuously becoming stronger. The microscopic origin of these processes lies in the proliferation and movement of line defects, dislocations, and the subsequent self-organisation and…
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…