Related papers: Machine-Learning-enabled ab initio study of quantu…
The combination of ferromagnets with topological superconductors or insulators allows for new phases of matter that support excitations such as chiral edge modes and Majorana fermions. EuS, a wide-band-gap ferromagnetic insulator with a…
Memristors have been intensively studied in recent years as promising building blocks for next-generation non-volatile memory, artificial neural networks and brain-inspired computing systems. Even though the environment adaptability of…
Modulation of the grain boundary properties in thermoelectric materials that have thermally activated electrical conductivity is crucial in order to achieve high performance at low temperatures. In this work, we show directly that the…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
Most material properties of great physical interest are directly related to nuclear dynamics, e.g. the ionic thermal conductivity, Raman/IR vibrational spectra, inelastic X-ray, and Neutron scattering. A theory able to compute from first…
Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…
We have fabricated epitaxial films of CeTiO3 (CTO) on (001)oriented SrTiO3(STO) substrates, which exhibit highly insulating and diamagnetic properties. X-ray photoelectron spectroscopy (XPS) was to establish the 3+ valence state of the Ve…
The atomic, electronic structure and phonon frequencies have been calculated in a cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the use of hybrid exchange-correlation PBE0 functional gives…
The emergence of complex and fascinating states of quantum matter in the neighborhood of zero temperature phase transitions suggests that such quantum phenomena should be studied in a variety of settings. Advanced technologies of the future…
Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric…
A semiclassical approach that incorporates quantum mechanical behavior of heat capacity in direct caloric effect simulations is proposed. Application of this methodology to study electrocaloric effect in prototypical ferroelectrics ${ \rm…
It has been recently established by NMR techniques that in the high temperature cubic phase of BaTiO$_3$ the Ti ions are not confined to the high symmetry cubic sites, but rather occupy one of the eight off-center positions along the…
The development of next-generation molecular simulation models requires moving beyond pre-defined functional forms toward machine learning (ML) techniques that directly capture multiscale physics. Here, we demonstrate such an approach using…
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal-orthorhombic, orthorhombic-rhombohedral) in the framework…
Electron glasses offer a convenient laboratory platform to study glassy dynamics. Traditionally, the interplay between long-range Coulomb interactions and disorder is deemed instrumental in stabilizing the electron glass phase. Existing…
We report the temperature dependent capacitance-voltage characteristics of Pt/SrTiO3 Schottky diodes fabricated using compressively strained SrTiO3 thin films grown on (LaAlO3)0.3(Sr2AlTaO6)0.7 (LSAT) substrates. The measurements reveal a…
We report heat capacity measurements of SrCu$_2$(BO$_3$)$_2$ under high pressure along with simulations of relevant quantum spin models and map out the $(P,T)$ phase diagram of the material. We find a first-order quantum phase transition…
The tetragonal domain structure in SrTiO$_{3}$ (STO) is known to modulate the normal-state carrier density in LaAlO$_{3}$/SrTiO$_{3}$ (LAO/STO) heterostructures, among other electronic properties, but the effect of STO domains on the…