Related papers: Designing Superionic Conductors Using Tetrahedrall…
Ion transporters in Nature exhibit a wealth of complex transport properties such as voltage gating, activation, and mechanosensitive behavior. When combined, such processes result in advanced ionic machines achieving active ion transport,…
Highly efficient oxygen active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy mediated oxygen ion conductors have long been the focus of research,…
Control of transport processes in composite microstructures is critical to the development of high performance functional materials for a variety of energy storage applications. The fundamental process of conduction and its control through…
A new iron arsenide superconducting system LiFeAs was found that crystallizes into a tetragonal structure with space group P4/nmm. The superconductivity with Tc up to 18 K was observed in the compounds. This simple 111 type layered iron…
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e.g.} cation substitution for an immobile ion or varying the…
One of the most important goals of condensed matter physics is materials by design, i.e. the ability to reliably predict and design materials with a set of desired properties. A striking example is the deterministic enhancement of the…
Crystalline solids with extreme insulation often exhibit a plateau or even an upward-sloping tail in thermal conductivity above room temperature. Herein, we synthesized a crystalline material AgTl$_2$I$_3$ with an exceptionally low thermal…
The inherent trade-off between ultra-low thermal conductivity and high mechanical rigidity in natural materials limits their utility in advanced applications. Inspired by the unique architecture of layered honeycomb structures, this study…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Two-dimensional electron systems found at the interface of SrTiO3-based oxide heterostructures often display anisotropic electric transport whose origin is currently under debate. To characterize transport along specific crystallographic…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…
Over decades, guided by the anionic group theory, the majority work has been focused on the anionic-moiety of a nonlinear optical material, however, the property guided structure modification and design on the cationic-moiety has long been…
Incorporation of physical principles in a network-based machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for materials science and condensed matter physics. In this work,…
Located at crystal voids, interstitial anion electrons (IAEs) have diverse topologies, which may be tuned to achieve new properties. Elucidating the role of IAEs in electron-phonon coupling (EPC), and using it to design new electride…
The new family of unconventional iron-based superconductors discovered in 2006 immediately relieved their copper-based high-temperature predecessors as the most actively studied superconducting compounds in the world. The experimental and…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
A compound with metallic electrical conductivity usually has a considerable total thermal conductivity because both electrons and photons contribute to thermal transport. Here, we show an exceptional example of iridium oxide, Bi3Ir3O11,…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…