相关论文: Machine-Learning-enabled ab initio study of quantu…

In this work we explore the overall structural behaviour of the [(CH3)2NH2][Mn(HCOO)3] multiferroic compound across the temperature range where its ferroelectric transition takes place by means of calorimetry, thermal expansion measurements…

Ground-state structure is found and pressure-induced phase transitions up to 210 kbar are studied in mercury titanate from first principles within the density functional theory. It is established that the $R3c$ structure experimentally…

The temperature-dependent polarization of SrTiO_3 thin films is investigated using confocal scanning optical microscopy. A homogeneous out-of-plane and inhomogeneous in-plane ferroelectric phase are identified from images of the linear…

We use first principles density functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-oriented SrTiO$_3$. We find that [111] biaxial strain,…

We report on a thermal-expansion study of the ferroelectric phase transition in insulating Sr$_{1-x}$Ca$_x$TiO$_3$ ($x=0.009$) and its evolution upon increasing charge-carrier concentration up to $n\simeq 60 \times 10^{19}$cm$^{-3}$.…

We show how to construct Landau-like free energy potentials using a machine-learning approach. For concreteness, we focus on perovskite oxide PbTiO$_{3}$. We work with a training set obtained from Monte Carlo simulations based on an…

Temperature-dependent FAR-infrared reflectivity spectra of partially ordered magnetodielectric La2CoMnO6 is presented, from room temperature up to 675 K. A clear first-ordered structural phase transition (SPT) from a monoclinic structure…

The two dimensional electron gas formed between the two band insulators SrTiO3 and LaAlO3 exhibits a variety of interesting physical properties which make it an appealing material for use in future spintronics and/or quantum computing…

In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferroelectric and dielectric phenomena is classical molecular…

First-order phase transition in a highly correlated electron system can manifest as a dynamic phenomenon. The presence of multiple domains of the coexisting phases average out the dynamical effects making it nearly impossible to predict the…

SrTiO3 is a textbook quantum paraelectric, with ferroelectricity purportedly suppressed by quantum fluctuations of ionic positions down to the lowest temperatures. The precise real space structure of SrTiO3 at low temperature, however, has…

The classification of phase transitions is a central and challenging task in condensed matter physics. Typically, it relies on the identification of order parameters and the analysis of singularities in the free energy and its derivatives.…

Nanometer-scale modulations can spontaneously emerge in complex materials when multiple degrees of freedom interact. Here we demonstrate that ferroelectric Sr$_{1-x}$Ca$_x$TiO$_3$ lies in close proximity to an incipient structurally…

Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…

Many functionally relevant ferroic phenomena in quantum materials can be manipulated by driving the lattice coherently with optical and terahertz pulses. New physical phenomena and non-equilibrium phases that have no equilibrium counterpart…

We report an isothermal electric field-induced first-order phase transition from Mott-insulator to the metallic state in the epitaxial thin film of V$_2$O$_3$ in the temperature regime below its Mott transition temperature $\approx$ 180 K.…

Recent theoretical study has shown that the hexagonal YCo$_5$ is dynamically unstable and distorts into a stable orthorhombic structure. In this study, we show theoretically that the orthorhombic phase is energetically more stable than the…

We have measured the temperature dependence of the direct band gap, $E_g$, in SrTi$^{16}$O$_3$ and BaTiO$_3$ and related materials with quantum-paraelectric and ferroelectric properties using optical spectroscopy. We show that $E_g$…

SrTiO$_3$ is a unique example of a system which exhibits both quantum paraelectricity and superconductivity. Thus, it is expected that the superconducting state is closely related to the intrinsic ferroelectric instability. Indeed, recent…

Specific heat measurements and theoretical calculations reveal an intimate analogy between EuTiO3 and SrTiO3. For EuTiO3 a hitherto unknown specific heat anomaly is discovered at TA=282(1)K which is analogous to the well known specific heat…