Related papers: Designing Superionic Conductors Using Tetrahedrall…
The superconducting dome in the Tc versus doping phase diagram, found in cuprates, nickelates, twisted bilayer graphene, and transition metal dichalcogenides, is often considered a signature of unconventional pairing. Identifying the…
The thermal conductivity of polycrystalline semiconductors with type-I clathrate hydrate crystal structure is reported. Ge clathrates (doped with Sr and/or Eu) exhibit lattice thermal conductivities typical of amorphous materials.…
Ongoing research in the area of advanced cathode materials for sodium-ion batteries (SIBs) is expected to reduce reliance on lithium-ion batteries (LIBs), providing more affordable and sustainable energy storage solutions. Polyanionic…
We report on existence of superconductivity in YIr2Si2 and LaIr2Si2 compounds in relation to crystal structure. The two compounds crystallize in two structural polymorphs, both tetragonal. The high temperature polymorph (HTP) adopts the…
Layered conductive metal-organic frameworks (LCMOFs) show great promise in energy and electronics due to their high electrical conductivity and tunable pore structures. They are considered ideal "phonon-glass, electron-crystal" materials.…
Thick Li-ion battery electrodes with high ion transport rates could enable batteries that cost less and that have higher gravimetric and volumetric energy density, because they require fewer inactive cell-components. Finding ways to…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
We measure the pressure dependence of the electrical resistivity and the crystal structure of iron superconductor Sr2VO3FeAs. Below ~10 GPa the structure compresses but remains undeformed, with regular FeAs4 tetrahedrons, and a constant Tc.…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…
The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date, such a database for topological…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
Transparent conducting oxides (TCOs) play an essential role in modern optoelectronic devices through their combination of electrical conductivity and optical transparency. We review recent progress in our understanding of multi-component…
We demonstrate that first-principles based adiabatic continuation approach is a very powerful and efficient tool for constructing topological phase diagrams and locating non-trivial topological insulator materials. Using this technique, we…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
In modern rare isotope facilities, ion cooling and bunching lies at the heart of the ion transfer along a low-energy beam line that consists of several differential pumping stages. We present a conceptual design of an ion guide as an…
Superionic conductors offer unique advantages for novel technological devices in various fields, such as energy storage and neuromorphic computing. Above 414 K, Cu2Se turns into a well-known superionic conductor via a phase transition, and…
We investigate the 16-band d-p model for iron pnictide superconductors in the presence of the electron-phonon coupling g with the orthorhombic mode which is crucial for reproducing the recently observed ultrasonic softening. Within the RPA,…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…