Related papers: High-Entropy Oxides Based on Valence Combinations:…
Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically…
Instability of hybrid organic-inorganic halide perovskites hinders their development for photovoltaic applications. First-principle calculations are used for evaluation of a decomposition reaction enthalpy of hybrid halide perovskites,…
The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…
Medium or high-entropy alloys (MEAs-HEAs) and rhenium-based compounds with a non-centrosymmetric (NC) structure have received a lot of attention for offering a fertile soil in search for unconventional superconductivity. Here, five…
High-entropy oxides (HEOs), as multi-component ceramics with high configurational entropy, have been of recent interest due to their attractive properties including photocatalytic activity for H2 production and CO2 conversion. However, the…
High entropy oxides (HEOs) can possess long-range ordered magnetic states despite their extreme chemical disorder. Very little is known about how the different chemical constituents in HEOs contribute to the emergence of these magnetic…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…
This chapter provides an introduction to Hybrid High-Order (HHO) methods. These are new generation numerical methods for PDEs with several advantageous features: the support of arbitrary approximation orders on general polyhedral meshes,…
Hybrid organometal halide perovskites (HP) present exceptional optoelectronic properties, but their poor long-term stability is a major bottleneck for their commercialization. Herein, we present a solvent-free approach to growing…
Antisolvent crystallization methods are frequently used to fabricate high-quality perovskite thin films, to produce sizable single crystals, and to synthesize nanoparticles at room temperature. However, a systematic exploration of the…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
W and W-based high-entropy alloys (HEAs) are promising candidates for plasma-facing materials in fusion reactors. While irradiation studies on W have revealed a tendency for helium (He) bubble formation and radiation-induced defects,…
The sensitivity of heterogeneous energetic (HE) materials (propellants, explosives, and pyrotechnics) is critically dependent on their microstructure. Initiation of chemical reactions occurs at hot spots due to energy localization at sites…
Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagnetism and low polarization. Additionally, the very low…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Sub-oxides with the anti-perovskite structure constitute a large part of the interstitial stabilized compounds with novel chemical and physical properties, especially in the systems containing rare earth elements and/or early transition…
We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…