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Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associated to spin dynamics. The recently discovered layered…
We adapt the topological quantum chemistry formalism to layer groups, and apply it to study the band topology of 8,872 entries from the computational two-dimensional (2D) materials databases C2DB and MC2D. In our analysis, we find 4,073…
Searching for performant multiferroic materials attracts general research interests in energy science as they have been increasingly exploited as the conversion media among thermal, electric, magnetic and mechanical energies by using their…
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…
The ferroelectric material is an important platform to realize non-volatile memories. So far, existing ferroelectric memory devices utilize out-of-plane polarization in ferroelectric thin films. In this paper, we propose a new type of…
Magnetic materials have a plethora of applications ranging from informatics to energy harvesting and conversion. However, such functionalities are limited by the magnetic ordering temperature. In this work, we performed machine learning on…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review unconventional ferroelectric systems, from Hf-based and…
Ferroelectrics have a spontaneous electrical polarization that is arranged into domains and can be reversed by an externally applied field. This high versatility makes them useful in enabling components such as capacitors, sensors, and…
Solid-state refrigeration technology based on caloric effects are promising to replace the currently used vapor compression cycles. However, their application is restricted due to limited performances of caloric materials. Here, we have…
The existence of approximately 30 noncentrosymmetric metals (NCSM) suggests a contraindication between crystal structures without inversion symmetry and metallic behavior. Those containing oxygen are especially scarce. Here we propose and…
Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…
Recent experimental realization of ferroelectric nematic liquid crystalline phases stimulated material development and numerous experimental studies of these new phases, guided by their fundamental and applicative interest. In this…
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
Freeze-casting produces materials with complex, three-dimensional pore structures which may be tuned during the solidification process. The range of potential applications of freeze-cast materials is vast, and includes: structural…
We report a systematic study of the structure, electric and magnetic properties of Ca$_3$Co$_{2-x}$Mn$_x$O$_6$ single crystals with $x =$ 0.72 and 0.26. The DC and AC magnetic susceptibilities display anomalies with characteristic of the…
Ferroelectrics are attractive candidate materials for environmentally friendly solid state refrigeration free of greenhouse gases. Their thermal response upon variations of external electric fields is largest in the vicinity of their phase…