相关论文: Oxygen Evolution Reaction on Perovskites: A Multie…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
Multiterminal measurements have typically been employed to examine electronic properties of strongly correlated electronic materials such as transition metal oxides without the influence of contact effects. In contrast, in this work we…
Antiferroelectrics, which host both polar and antipolar order parameters, are characterized by the double hysteresis loops which are advantageous for various applications such as high-density energy storage. In this study, we investigate…
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…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
Metal-oxide surfaces act as both Br{\o}nsted acids and bases, which allows the exchange of protons with the electrolyte solution and generates either positive or negative proton charges depending on the environmental pH. These interfacial…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
Increasing demand of ethylene oxide and the cost of versatile chemical ethene has been a driving force for understanding mechanism of epoxidation to develop highly selective catalytic process. Direct epoxidation is a proposed mechanism…
The hydrogen evolution reaction (HER) in alkaline media suffers from sluggish kinetics but the origin of the pH-dependent activity remains debated. This study investigates the role of hydroxide ions (OH) in enhancing the alkaline HER at…
A minimal model is proposed for the perovskite manganese oxides showing the strongly incoherent charge dynamics with a suppressed Drude weight in the ferromagnetic and metallic phase near the insulator. We investigate a generalized…
We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g.,…
This article reviews the polarizability model and its applications to ferroelectric perovskite oxides. The motivation for the introduction of the model is discussed and nonlinear oxygen ion polarizability effects and their lattice dynamical…
Orbital-selective many-body effects, in which electrons occupying different orbitals experience distinct interaction strengths, play a crucial role in correlated multiorbital materials. However, these effects usually manifest in a complex…
Metal to insulator transitions (MITs) driven by strong electronic correlations are common in condensed matter systems, and are associated with some of the most remarkable collective phenomena in solids, including superconductivity and…
In light of the recent discovery of giant electrostriction in defective fluorites, here we investigate the interplay between mechanical, electrochemical and electromechanical properties of oxygen defective ceria compositions as the effect…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…