Related papers: Electrostatic engineering of strained ferroelectri…
We propose a method of controlling the metal-insulator transition of one perovskite material at its interface with a another ferroelectric material based on first principle calculations. The operating principle is that the rotation of…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of structural phase transitions. We show that the combination of…
Halide perovskite semiconductors respond to electric fields in a way that varies across time and length scales. We discuss the microscopic processes that give rise to the macroscopic polarization of these materials, ranging from the optical…
Charge-order-driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems…
The persistence of ferroelectricity in ultrathin HfO$_2$ films challenges conventional theories, particularly given the paradoxical observation that the out-of-plane lattice spacing increases as the film thickness decreases, a reverse size…
The metastability of the polar phase in HfO2, despite its excellent compatibility with the complementary metal-oxide-semiconductor process, remains a key obstacle for its industrial applications. Traditional stabilization approaches, such…
Perovskite BaSnO3 has an Sn s-orbital conduction band minimum, which makes it of interest as a transparent-conducting oxide parent compound but also contraindicates the ferroelectric instability characteristic of the related compound…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
In this work, we use density functional theory calculations to demonstrate how spontaneous electric polarizations can be induced \textit{via} a hybrid improper ferroelectric mechanism in iodide perovskites, a family well-known to display…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Hybrid organic-inorganic perovskites have emerged as very promising materials for photonic applications, thanks to the great synthetic versatility that allows to tune their optical properties. In the two-dimensional (2D) crystalline form,…
The electrostatics arising in ferroelectric/dielectric two-dimensional heterostructures and superlatitices is revisited here within a simplest Kittel model, in order to define a clear paradigmatic reference for domain formation. The…
Ferroelectric materials are a class of dielectrics that exhibit spontaneous polarization which can be reversed under an external electric field. The emergence of ferroelectric order in incipient ferroelectrics is a topic of considerable…
Discovering materials that display a linear magnetoelectric effect at room temperature is challenge. Such materials could facilitate novel devices based on the electric-field control of magnetism. Here we present simple, chemically…
We carry out first-principles density-functional-theory calculations to elucidate the polarization switching mechanism in charge-ordering-induced ferroelectrics based on the prototypical case of the (SrVO$_3$)$_1$(LaVO$_3$)$_1$…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Molecular ferroelectrics have attracted increasing interests over the past decade due to mechanical flexibility, chemical diversity, environmental friendliness, easy-processing, and lightness. The performance of molecular ferroelectrics is…