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Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth…
We report the observation of a magnetic polarization of the O\,$2p$-states in YMn$_2$O$_5$ through the use of soft X-ray resonant scattering at the oxygen $K$-edge. Remarkably, we find that the temperature dependence of the integrated…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
The oxygen stoichiometry has a large influence on the physical and chemical properties of complex oxides. Most of the functionality in e.g. catalysis and electrochemistry depends in particular on control of the oxygen stoichiometry. In…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems such phase transitions are always associated with hysteresis.…
Multilayers based on quantum materials (complex oxides, topological insulators, transition-metal dichalcogenides, etc) have enabled the design of devices that could revolutionize microelectronics and optoelectronics. However,…
The ability to tune electronic structure in twisted stacks of two-dimensional (2D) materials has motivated the exploration of similar moir\'e physics with twisted oxide membranes. Due to the intrinsic three-dimensional nature of bonding in…
We study the consequences of the approximately trigonal ($D_{3d}$) point symmetry of the transition metal (M) site in two-dimensional van der Waals MX$_2$ dihalides and MX$_3$ trihalides. The trigonal symmetry leads to a 2-2-1 orbital…
The suppression of ferroelectricity in ultrathin films of improper ferroelectric hexagonal ferrites or manganites has been attributed to the effect of interfacial clamping, however, the quantitative understanding and related…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The momentum-dependent orbital character in crystalline solids, referred to as orbital texture, is of capital importance in the emergence of symmetry-broken collective phases such as charge density waves as well as superconducting and…
In this paper we report the observation of curent induced change of resistance of thin metallic oxide films. The resistance changes at a very low current (current density $J \geq 10^{3}$ A/cm$^{2}$). We find that the time dependence…
We report the complex magnetic phase diagram and electronic structure of Cr2(Te1-xWx)O6 systems. While compounds with different x values possess the same crystal structure, they display different magnetic structures below and above xc =…
Doping ferroelectrics with carriers is often detrimental to polarization. This makes the design and discovery of metals that undergo a ferroelectric-like transition challenging. In this letter, we show from first principles that the oxygen…
Quantum oxide materials possess a vast range of properties stemming from the interplay between the lattice, charge, spin and orbital degrees of freedom, in which electron correlations often play an important role. Historically, the…
The description of the proximity effect in superconducting/ferromagnetic heterostructures requires to use spin-dependent boundary conditions. Such boundary conditions must take into account the spin dependence of the phase shifts acquired…
Double perovskite-based magnets wherein frustration and competition between emergent degrees of freedom are at play can lead to novel electronic and magnetic phenomena. Herein, we report the electronic structure and magnetic properties of…
Rotation of MO6 (M = transition metal) octahedra is a key determinant of the physical properties of perovskite materials. Therefore, tuning physical properties, one of the most important goals in condensed matter research, may be…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…