Related papers: Efficient local atomic cluster expansion for BaTiO…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties…
We study transport properties of an arbitrary two terminal Hermitian system within a tight-binding approximation and derive the expression for the transparency in the form, which enables one to determine exact energies of perfect (unity)…
The kagome lattice is renowned for its exotic electronic properties, such as flat bands, Dirac points, and Van Hove singularities. These features have provided a fertile ground for exploring exotic quantum phenomena. Here, we discover that…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
The surface ligands in colloidal metal halide perovskites influence not only their intrinsic optoelectronic properties but also their interaction with other materials and molecules. We explore donor-acceptor interactions of CsPbBr3…
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…
Recent theoretical investigations [Belonoshko et al. Nature Geoscience 10, 312 (2017)] revealed occurrence of concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and…
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic…
Boundary time crystals (BTC's) are non-equilibrium phases of matter occurring in quantum systems in contact to an environment, for which a macroscopic fraction of the many body system breaks time translation symmetry. We study BTC's in…
We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
We study the topological phase transitions induced by Coulomb engineering in three triangular-lattice Hubbard models $AB_2$, $AC_3$ and $B_2C_3$, each of which consists of two types of magnetic atoms with opposite magnetic moments. The…
Non-local energy transfer between bound electronic states close to the ionisation threshold is employed for efficient state preparation in dilute atom systems from technological foundations to quantum computing. The generalisation to…
Topological polarization textures in ferroelectrics offer pathways to dense memory, neuromorphic computing, and controlled probes of topology in solids. In rhombohedral barium titanate, theory has identified stable antiskyrmions of…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
In order to understand the microscopic properties of the ferroelectric nanoparticles, we review concepts of the attractive BaTiO3 nanocrystals where a photon field from its constituent electrons and ions are considered. We present an…
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…
Among the transparent conducting oxides, the perovskite barium stannate is most promising for various electronic applications due to its outstanding carrier mobility achieved at room temperature. However, most of its important…
Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the…