Related papers: High-throughput first principles search for new fe…
The field of thermoelectric materials has undergone a revolutionary transformation over the last couple of decades as a result of the ability to nanostructure and synthesize myriads of materials and their alloys. The ZT figure of merit,…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs potential compounds by occupying all possible Wyckoff…
We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide…
Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarisation coexisting with magnetic order at room temperature. Using density functional theory (DFT), we identify several…
Although rare, spontaneous breakdown of inversion symmetry sometimes occurs in a material which is metallic: these are commonly known as polar metals or ferroelectric metals. Their 'polarization', however, cannot be switched via an electric…
Employing many-valued logic (MVL) data processing allows to dramatically increase the performance of computing circuits. Here we propose to employ ferroelectrics for the material implementation of MVL units basing on their ability to pin…
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic elements that can be explored to synthesize materials that…
All known proper ferroelectrics are unable to polarize normal to a surface or interface if the resulting depolarization field is unscreened, but there is no fundamental principle that enforces this behavior. In this work, we introduce…
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within…
Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…
Multiferroics, defined for those multifunctional materials in which two or more kinds of fundamental ferroicities coexist, have become one of the hottest topics of condensed matter physics and materials science in recent years. The…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
Multiferroics are those materials with more than one ferroic order, and magnetoelectricity refers to the mutual coupling between magnetism and electricity. The discipline of multiferroicity has never been so highly active as that in the…
Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…
We propose a new strategy to systematically search for new physics processes in particle collisions at the energy frontier. An examination of all possible topologies which give identifiable resonant features in a specific final state leads…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…
Multiferroics - materials which are simultaneously (ferro)magnetic and ferroelectric, and often also ferroelastic, attract now considerable attention, both because of the interesting physics involved and as they promise important practical…