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We study electronic properties of solids with correlated d electrons which could be described by a multiband Hubbard Hamiltonian in the weak-interaction case, $U/w<1$. The one-electron part of the many-body Hamiltonian is described by a…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
In recent years, methods have been developed that allow first-principles electronic-structure calculations to be carried out under conditions of fixed electric field. For some purposes, however, it is more convenient to work at fixed…
We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…
We report on the electronic structure, density of states and transmission properties of the periodic one-dimensional Tight-Binding (TB) lattice with a single orbital per site and nearest-neighbor interactions, with a generic unit cell of…
Polar antiferromagnetic metals have recently garnered increasing interests due to their combined traits of both ferromagnets and antiferromagnets for spintronic applications. However, the inherently incompatible nature of antiferromagnet,…
A superposition of the Pauli and orbital coupling of a high magnetic field to charge carriers in a charge-density-wave (CDW) system is proposed to give rise to transitions between subphases with quantized values of the CDW wavevector. By…
Surface charges of a $p$-form theory on the boundary of an AdS$_{d+1}$ spacetime are computed. Counter-terms on the boundary produce divergent corner-terms which holographically renormalize the symplectic form. Different choices of boundary…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
In this work, we investigate collective electronic fluctuations and, in particular, the possibility of the charge density wave ordering in an infinite-layer NdNiO$_2$. We perform advanced many-body calculations for the ab-initio…
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a…
Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed…
We determine the localization threshold in a partially filled and orbitally degenerate model of correlated electrons. Particular emphasis is put on a non-integer band filling, when the system decomposes into the localized and the itinerant…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
We derive a connection between the intrinsic tribological properties and the electronic properties of a solid interface. In particular, we show that the adhesion and frictional forces are dictated by the electronic charge redistribution…
Anisotropic particles oriented in a specific direction can act as artificial atoms and molecules, and their controlled assembly can result in a wide variety of ordered structures. Towards this, we demonstrate the orientation transitions of…