Related papers: Structural Disorder and Electronic Structure in Al…
We examine the effects of strain and cation substitution on the superconducting phase of polar semiconductors near a ferroelectric quantum phase transition with a model that combines a strong coupling theory of superconductors with a…
The interface of complex oxide heterostructures sets the stage for various electronic and magnetic phenomena. Many of these collective effects originate from the precise structural arrangement at the interface that in turn governs local…
Rearrangement of atoms due to broken translational symmetries at the surface of SrTiO$_3$ is scarcely debatable in the present day scenario. Actual concern demands to unveil the true structure and precise mechanism responsible for atomic…
The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field splittings affecting the SrTiO3 band structure, and the…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
The recent surge of interest in moir\'e superlattices of twisted van der Waals compounds has spotlighted the emergence of unconventional superconductivity and novel electronic phases. However, the range of moir\'e phenomena can be…
Frustrated transition metal compounds in which spin-orbit coupling (SOC) and electron correlation work together have attracted much attention recently. In the case of 5$d$ transition metals, where SOC is large, $j_\text{eff}=1/2$ bands near…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
The mechanism responsible for the extraordinary interface conductivity of LaAlO$_{3}$ on SrTiO$_{3}$ and its insulator-metal transition remains controversial. Here, using density functional theory calculations, we establish a comprehensive…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
Motivated by recent experiments demonstrating the creation of atomically sharp interfaces between hexagonal sapphire and cubic SrTiO$_3$ with finite twist, we here develop and study a general electronic band theory for this novel class of…
The superconducting (SC) state of iron-based compounds in both tetragonal and orthorhombic phases is studied on the basis of an effective Hamiltonian composed of the kinetic energy including the five Fe 3d-orbitals, the orthorhombic…
The emerging material class of complex-oxides, where manipulation of physical properties lead to new functionalities at their heterointerfaces, is expected to open new frontiers in Spintronics. For example, SrRuO_3 is a promising material…
Mastery of order-disorder processes in highly non-equilibrium nanostructured oxides has significant implications for the development of emerging energy technologies. However, we are presently limited in our ability to quantify and harness…
Carrier density and disorder are two crucial parameters that control the properties of correlated two-dimensional electron systems. In order to disentangle their individual contributions to quantum phenomena, independent tuning of these two…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…
By means of first-principles calculations we study the structural and electronic properties of a superlattice made of Sr2RuO4 and Sr3Ru2O7 ruthenate oxides. Due to the symmetry mismatch of the two systems a significant structural…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
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…