Related papers: Engineering multifunctionality at oxide interfaces…
Two-dimensional (2D) multiferroic materials are ideal systems for exploring new coupling mechanisms between different ferroic orders and producing novel quantum phenomena with potential applications. We employed first-principles density…
The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…
We explore computationally the formation of tri-layer superlattices as an alternative approach for combining ferroelectricity with magnetism to form magnetoelectric multiferroics. We find that the contribution to the superlattice…
We demonstrate a concept for post-growth symmetry control in oxide heterostructures. A functional oxide is sandwiched between two ferroelectric layers and inversion symmetry at the position of the oxide constituent is reversibly switched on…
A Metal-Disordered Mott insulator-Metal heterostructure is studied at half-fiiling using unrestricted Hartree Fock method. The corresponding clean system has been shown to be an insulator for any finite on site correlation. Interestingly we…
The correlation-driven Mott transition is commonly characterized by a drop in resistivity across the insulator-metal phase boundary; yet, the complex permittivity provides a deeper insight into the microscopic nature. We investigate the…
The quest for electric-field control of nanoscale magnetic states such as skyrmions, which would impact the field of spintronics, has led to a challenging search for multiferroic materials or structures with strong magnetoelectric coupling…
We investigate the polarity-dependent field-induced resistive switching phenomenon driven by electric pulses in perovskite oxides. Our data show that the switching is a common occurrence restricted to an interfacial layer between a…
Using first-principles density functional calculations, we study the interplay of ferroelectricity and polar discontinuities in a range of 1-1 oxide superlattices, built out of ferroelectric and paraelectric components. Studies have been…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
First-principles techniques are used to investigate the behavior of BiFeO$_{3}$/LaFeO$_{3}$ perovskite oxide superlattices epitaxially grown on a (001)-SrTiO$_3$ substrate. The calculations show that 1/1 superlattices exhibit a $Pmc2_1$…
We report the mechanisms of atomic ordering in Fe$_{1-x}$Pt$_{x}$ alloys using density functional theory (DFT) and machine-learning interatomic potential Monte Carlo (MLIP-MC) simulations. We clarified that the formation enthalpy of the…
Using first-principles density functional theory, we study piezoelectricity in short-period superlattices made with combination of ferroelectric and paraelectric components and exhibiting polar discontinuities. We show that piezoelectric…
Ab initio investigations of structural, electronic, and dynamical properties of the high-temperature $\beta$ phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott…
Heterostructures of two-dimensional transition metal dichalcogenides (TMDs) are emerging as a promising platform for investigating exotic correlated states of matter. Here, we propose to engineer Bose-Fermi mixtures in these systems by…
The interplay of structural and electronic phases in iron-based superconductors is a central theme in the search for the superconducting pairing mechanism. While electronic nematicity, defined as the breaking of four-fold symmetry triggered…
The multiband nature of iron pnictides gives rise to a rich temperature-doping phase diagram of competing orders and a plethora of collective phenomena. At low dopings, the tetragonal-to-orthorhombic structural transition is closely…
High-resolution thermal expansion measurements have been performed for exploring the mysterious "structureless transition" in (TMTTF)$_{2}$X (X = PF$_{6}$ and AsF$_{6}$), where charge ordering at $T_{CO}$ coincides with the onset of…
Phonons play a central role in fundamental solid-state phenomena, including superconductivity, Raman scattering, and symmetry-breaking phases. Harnessing phonons to control these effects and enable quantum technologies is therefore of great…
When the atomic layers in a non-centrosymmetric van der Waals structure slide against each other, the interfacial charge transfer results in a reversal of the structures spontaneous polarization. This phenomenon is known as sliding…