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The interfacial electronic properties of complex oxides are governed by a delicate balance between charge transfer, lattice distortions, and electronic correlations, posing a key challenge for controlled tunability in materials research.…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
The structure of bound magnetic polarons in an antiferromagnetic matrix is studied in the framework of two-dimensional (2D) and three-dimensional (3D) Kondo-lattice models in the double exchange limit (J_H >> t). The conduction electron is…
In metal/degenerately doped silicon bilayer structure, the interfacial flexoelectric effect due to strain gradient leads to charge carrier transfer from metal layer to the silicon layer. This excess charge carrier concentration is called…
Strongly correlated insulators are broadly divided into two classes: Mott-Hubbard insulators, where the insulating gap is driven by the Coulomb repulsion $U$ on the transition-metal cation, and charge-transfer insulators, where the gap is…
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 ground state of a double-exchange model for orbitally degenerate $e_g$ electrons with Jahn-Teller lattice coupling and weak disorder is found to be spatially inhomogeneous near half filling. Using a real space Monte-Carlo method we show…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
In this work, we revisit the issue of the nature of electronic transport in nickel oxide (NiO) and show that the widely used model of free small polaron hopping, initially raised to characterize transport in high-purity samples, is not…
The performance of organic semiconductor devices is linked to highly-ordered nanostructures of self-assembled molecules and polymers. We employ many-body perturbation theory and study the excited states in bulk compolymers. We discover that…
The ability to manipulate polar entities with multiple external fields opens exciting possibilities for emerging functionalities and novel applications in spin systems, photonics, metamaterials, and soft matter. Liquid crystals (LCs),…
The use of active colloids for cargo transport offers unique potential for applications ranging from targeted drug delivery to lab-on-a-chip systems. Previously, Janus particles (JPs), acting as mobile microelectrodes have been shown to…
A phenomenological model with itinerant bands and local states trapped by the lattice on the Cu-sites, is discussed to describe global features of cuprates. Relative energy positions of localized and itinerant states being tuned…
Two-dimensional ferroelectrics with robust polarization offer promising opportunities for non-volatile memory, field-effect transistors, and optoelectronic devices. However, the impact of lattice deformation on polarization and photoinduced…
We present a detailed $^7$Li- and $^{31}$P-NMR study on single crystalline LiMnPO$_4$ in the paramagnetic and antiferromagnetic phase (AFM, $T_N \sim$ 34 K). This allows us to determine the spin directions in the field-induced spin-flop…
The search for energy efficient materials is urged not only by the needs of modern electronics but also by emerging applications in neuromorphic computing and artificial intelligence. Currently, there exist two mechanisms for achieving…
The main obstacles in realizing diluted magnetic oxide (DMO) in spintronics are the unknown electronic structures associated with its high TC ferromagnetism and spin polarized current and how to manipulate desired electronic structures by…
The apparent contradiction between the recently observed weak charge disproportion and the traditional Mn$^{3+}$/Mn$^{4+}$ picture of the charge-orbital orders in half-doped manganites is resolved by a novel Wannier states analysis of the…
Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and eliminate the need for cobalt or nickel. A deeper…
A classical model for the lattice distortions of $\lax$ is derived and, in a mean field approximation, solved. The model is based on previous work by Kanamori and involves localized Mn d-electrons (which induce tetragonal distortions of the…