Related papers: Efficient local atomic cluster expansion for BaTiO…
The electro-optical properties of most semiconductors and insulators of technological interest are dominated by the presence of electron-hole quasiparticles called excitons. The manipulation of these hydrogen-like quasi-particles in…
We study the spontaneous symmetry breaking of the excitonic insulator state induced by the Coulomb interaction $U$ in the two-dimensional extended Falicov-Kimball model. Using the variational cluster approximation (VCA) and Hartree-Fock…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
We present a comprehensive experimental and theoretical study of the kagome ice Coulomb phase, that explores the fine tuning of critical correlations by applied field, temperature and crystal orientation. The continuous modification of…
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Using Monte Carlo simulation we analyze phase transitions of two antiferromagnetic (AFM) triangular Blume-Capel (BC) models with AFM interactions between third nearest neighbors. One model has hard core exclusions between the nearest…
The simplest model of three coupled Bose-Einstein Condensates (BEC) is investigated using a group theoretical method. The stationary solutions are determined using the SU(3) group under the mean field approximation. This semiclassical…
The phase-transition sequence of a ferroelectric perovskite such as BaTiO_3 can be simulated by computing the statistical mechanics of a first-principles derived effective Hamiltonian [Zhong, Vanderbilt and Rabe, Phys. Rev. Lett. 73, 1861…
Atomistic simulations of properties of materials at finite temperatures are computationally demanding and require models that are more efficient than the ab initio approaches. Machine learning (ML) and artificial intelligence (AI) address…
Short period ferroelectric/ferroelectric BaTiO3 (BTO)/PbTiO3 (PTO) superlattices are studied using density functional theory. Contrary to the trends in paraelectric/ferroelectric superlattices the polarization remains nearly constant for…
The theoretical description of non-equilibrium Bose--Einstein condensate (BEC) is one of the main challenges in modern statistical physics and kinetics. The non-equilibrium nature of BEC makes it impossible to employ the well-established…
In this paper we study the fast adiabatic-like expansion of a one-dimensional Bose-Einstein condensate (BEC) confined in a harmonic potential, using the theory of time-optimal control. We find that under reasonable assumptions suggested by…
The photoelectric properties of complex oxides have prompted interest in materials with a tunable band gap, because the absorption The substitution of iron atoms in La-modified bismuth titanate (BLT) can lead to dramatic improvements in the…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
Hexagonal BaTiO_3 undergoes a structural phase transition to an orthorhombic C222_1 phase at T_0 = 222 K. The transition is driven by a soft optical mode with E_2u symmetry whose couplings force the appearance of a spontaneous E_2g strain…
This study explores the bulk crystal growth, structural characterization, and physical property measurements of the cubic double perovskite Ba_2CoWO_6(BCWO). In BCWO, Co+2 ions form a face-centered cubic (FCC) lattice with non-distorted…
We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche…
We present a fully Bayesian approach for the inference of radial profiles of impurity transport coefficients and compare its results to neoclassical, gyrofluid and gyrokinetic modeling. Using nested sampling, the Bayesian Impurity Transport…
We present a semi-empirical effective Hamiltonian to capture effects of disorder associated with Ba and Sr cations occupying $A$ sites in (Ba$_{x}$Sr$_{1-x}$)TiO$_3$ on its ferroelectric phase transition. Averaging between the parameters of…