Related papers: High-throughput first principles search for new fe…
The recent observation of ferromagnetic order in two-dimensional (2D) materials has initiated a booming interest in the subject of 2D magnetism. In contrast to bulk materials, 2D materials can only exhibit magnetic order in the presence of…
Proximity ferroelectricity has recently been reported as a new design paradigm for inducing ferroelectricity, where a non-ferroelectric polar material becomes a ferroelectric by interfacing with a thin ferroelectric layer. Strongly polar…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
Understanding the polarization switching mechanisms at play in ferroelectric materials is crucial for their exploitation in electronic devices. The conventional centrosymmetric reference structure-based mechanism which accounts for…
High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hindrance to the discovery of new systems. Here we propose a…
An energy-based model of the ferroelectric polarization process is presented in the current contribution. In an energy-based setting, dielectric displacement and strain (or displacement) are the primary independent unknowns. As an internal…
We uncover a new pathway towards multiferroicity, showing how magnetism can drive ferroelectricity without relying on inversion symmetry breaking of the magnetic ordering. Our free-energy analysis demonstrates that any commensurate…
The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and non-toxic thermoelectric materials. Large efforts to implement machine-learning techniques coupled to materials…
The coexistence of metallicity and ferroelectricity has been an intriguing and controversial phenomenon as these two material properties are considered incompatible in bulk. We clarify the concept of ferroelectric metal by revisiting the…
The European HiPER project aims to demonstrate commercial viability of inertial fusion energy within the following two decades. This goal requires an extensive Research & Development program on materials for different applications (e.g.,…
Swift discovery of spin-crossover materials for their potential application in quantum information devices requires techniques which enable efficient identification of suitably bistable candidates. To this end, we screened the Cambridge…
Over the past decade, materials that combine broken inversion symmetry with metallic conductivity have gone from a thought experiment to one of the fastest growing research topics. In 2013, the observation of the first uncontested polar…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Recently, a method of ultrafast polarization switching in ferroelectrics has been suggested. The basic idea of the method is to employ the effect of self-acceleration of polarization dynamics due to a resonator feedback field. This is the…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…
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…
Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…