Related papers: Prediction of an Extended Ferroelectric Clathrate
2D ferroelectrics with robust polarization down to atomic thicknesses provide novel building blocks for functional heterostructures. Experimental reports, however, remain scarce because of the requirement of a layered polar crystal. Here,…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
Polar metals, commonly defined by the coexistence of polar crystal structure and metallicity, are thought to be scarce because the long-range electrostatic fields favoring the polar structure are expected to be fully screened by the…
We describe the design of a new magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly-insulating…
Metal borides have been considered as potential high-temperature superconductors since the discovery of record-holding 39 K superconductivity in bulk MgB2. In this work, we identified a superconducting yet thermodynamically stable F43m…
Solid-state refrigeration technologies, represented by electrocaloric effect (ECE), are renowned for zero global-warming-potential and high cooling efficiency. Synergistically achieving high electrocaloric effect ({\Delta}T) and wide…
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An accurate comparison between monoclinic ferroelectric Cc and…
In all-oxide ferroelectric (FE) - superconductor (S) bilayers, due to the low carrier concentration of oxides compared to transition metals, the FE interfacial polarization charges induce an accumulation (or depletion) of charge carriers in…
The discovery of nearly room-temperature superconductivity in superhydrides has motivated further materials research for conventional superconductors. To realize the moderately high critical temperature $(T_\mathrm{c})$ in materials…
Highly-strained BiFeO3 exhibits a "tetragonal-like, monoclinic" crystal structure found only in epitaxial films (with an out-of-plane lattice parameter exceeding the in-plane value by >20%). Previous work has shown that this phase is…
In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies,…
In spite of being highly relevant for the development of a new generation of information storage devices, not many single-phase materials displaying magnetic and ferroelectric orders above room temperature are known. Moreover, these…
The possibility that metals may support ferroelectricity is an open issue. Anderson and Blount showed that certain martensitic transitions involve inversion symmetry breaking and the formal existence of a polar axis, so 'metallic…
Ferroelectricity is observed in orthorhombic $HoMnO_3$ and $YMnO_3$ at the magnetic lock-in transitions into an E-type structure or an incommensurate phase with a temperature independent wave vector, respectively. In $HoMnO_3$ the…
Single crystals of CrSbSe$_3$, a structurally pseudo-one-dimensional ferromagnetic semiconductor, were grown using a high-temperature solution growth technique and were characterized by x-ray diffraction, anisotropic, temperature- and…
Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously…
This paper provides a brief introduction to the phenomenological aspects of the polarization in ferrroelectric materials, and then an analysis of a few selected topics related to the modelling of ferroelectrics. The description of…
Low-dimensional magnetic materials have attracted much attention due to their novel properties and high potential for spintronic applications. In this work, we study the electronic structure and magnetic properties of the pseudo…
Bose-Fermi systems such as mixtures of electrons with excitons or exciton-polaritons are extensively discussed as candidates to host a variety of intriguing phenomena, including polaron formation, drag effects, supersolidity, and…