Related papers: Machine-Learning-enabled ab initio study of quantu…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
The classical XXZ triangular-lattice antiferromagnet (TAF) shows both an Ising and a BKT transition, related to the chirality and the in-plane spin components, respectively. In this paper the quantum effects on the thermodynamic quantities…
We report an infrared reflection spectroscopy study of La$_{1/2}$Ca$_{1/2}$MnO$_3$ over a broad frequency range and temperature interval which covers the transitions from the high temperature paramagnetic to ferromagnetic and, upon further…
We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been…
Ferroelectric materials play a crucial role in a broad range of technologies due to their unique properties that are deeply connected to the pattern and behavior of their ferroelectric (FE) domains. Chief among them, barium titanate…
Pure SrTiO3 in bulk form is known to be an incipient ferroelectric where the quantum fluctuations of lattice positions prevent long range ferroelectric ordering at a finite temperature. We show evidence and identify the origin of…
Quantum materials can harbour hidden phases whose microscopic structures differ from conventional ordered states while reproducing their macroscopic signatures, making them easy to miss. Strontium titanate is a longstanding puzzle of this…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
Quantum phase estimation is a paradigmatic problem in quantum sensing andmetrology. Here we show that adaptive methods based on classical machinelearning algorithms can be used to enhance the precision of quantum phase estimation when noisy…
Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…
The phase diagram of Sr_1-xEu_xTiO_3 is determined experimentally by electron paramagnetic resonance and resistivity measurements and analyzed theoretically within the self-consistent phonon approximation as a function of x ([0.03-1.0]).…
Due to their topological protection and nanometric size, magnetic skyrmions are anticipated to form components of new high-density memory technologies. In metallic systems skyrmion manipulation is achieved easily under a low density…
We identify a first-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in $A$-site ordered LaScO$_{3}$/BiScO$_{3}$ and LaInO$_{3}$/BiInO$_{3}$ superlattices. Such a previously unreported ferroic…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…
A comparative analysis of the structural phase transitions of EuTiO3 and SrTiO3 (at TS = 282 and 105 K, respectively) is made on the basis of phonon-dispersion and density functional calculations. The phase transition of EuTiO3 is predicted…
In the paper, the description of the dielectric and ferroelectric properties of BaTiO_3 single crystals using Landau thermodynamic potential is addressed. Our results suggest that when using the sixth-power free energy expansion of the…
We study the temperature evolution of the quasiparticle bands of the FeSe monolayer on the SrTiO$_3$ (STO) substrate from 10 to 300 K by applying the anisotropic, multiband and full-bandwidth Eliashberg theory. To achieve this, we extend…
We report modifications of the ferroelectric and electrocaloric properties of BaTiO$_3$ by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics simulations with a simple model for defects. We find that…
We examine the enhancement of the interfacial superconductivity between LaAlO$_{3}$ and SrTiO$_{3}$ by an effective electric field. Through the breaking of inversion symmetry at the interface, we show that a term coupling the superfluid…