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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…
Sliding ferroelectricity is a recently observed polarity existing in two-dimensional materials. However, due to their weak polarization and poor electrical insulation in these materials, all available experimental evidence till now are…
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…
Inorganic electrides are a new class of compounds catering to the interest of scientists due to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence of the shape and distribution of interstitial…
Ferroelectric nematic (NF) liquid crystals combine liquid-like fluidity and orientational order of conventional nematics with macroscopic electric polarization comparable in magnitude to solid state ferroelectric materials. Here, we present…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on…
Ferroelectric materials are characterized by a spontaneous polar distortion. The behavior of such distortions in the presence of free charge is the key to the physics of metallized ferroelectrics in particular, and of structurally-polar…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
We perform high-throughput first-principles computations to search the high Curie temperature ($T_{\rm C}$) two-dimensional ferromagnetic (2DFM) materials. We identify 79 2DFM materials and calculate their $T_{\rm C}$, in which Co$_2$F$_2$…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
Ferroelectrics are multifunctional smart materials finding applications in sensor technology, micromechanical actuation, digital information storage etc. Their most fundamental property is the ability of polarization switching under applied…
The structural, dielectric and ferroelectric properties of lead-free (Na0.5-xKxBi0.5-xLax)TiO3 powders synthesized by sol-gel self-combustion method were investigated. Rietveld refinement of Synchrotron x-ray diffraction data confirms pure…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization of CBs remains limited by the scarcity of positive electrode…
Two-dimensional Ferrovalley materials with intrinsic valley polarization are rare but highly promising for valley-based nonvolatile random access memory and valley filter. Using Kinetically Limited Minimization (KLM), an unconstrained…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…