相关论文: Ternary Inorganic Electrides with mixed bonding

Superconductivity has been one of the focal points in medium and high-entropy alloys (MEAs-HEAs) since the first discovery of the HEA superconductor in 2014. Until now, most HEAs' superconducting transition temperature (Tc) has not exceeded…

The PTCDA (3,4,9,10-Perylene-tetracarboxylic dianhydride) and the NTCDA (1,4,5,8-Naphtalenetetracarboxylic dianhydride) are aromatic, stable, planar and highly symmetric with unusual electrical properties. The PTCDA is a semiconductor…

We suggest a new family of Co/Ni-based materials that may host unconventional high temperature superconductivity (high-T$_c$). These materials carry layered square lattices with each layer being formed by vertex-shared transition metal…

Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is…

The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…

A computational search for stable structures among both $\alpha$ and $\beta$ phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been performed. We found that $\alpha$-ATB4 compounds…

From lithium-ion batteries to high-temperature superconductors, oxide materials have been widely used in electronic devices. However, demands of future technologies require materials beyond oxides, as anion chemistries distinct from oxygen…

We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…

Novel wide-band-gap semiconductors are needed for next-generation power electronic but there is a gap between a promising material and a functional device. Finding stable contacts is one of the major challenges, which is currently dealt…

S-band metals such as alkali and alkaline earth metals do not undergo a superconducting transition (SCT) at an ambient pressure, but their high-pressure phases do. In contrast, room temperature stable electride electride (C12A7:e-) in which…

As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…

The pursuit of room-temperature superconductors has recently advanced with the discovery of high-temperature superconductivity in compressed hydrides, although sustaining the superconductivity of hydrides at ambient pressure remains…

The review presents the results of theoretical and experimental studies of the structure, bonding between atoms, mechanical properties, thermal stability, and oxidation and corrosion resistance of films based on ternary transition metal…

The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…

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…

Motivated by the recent claim of hot superconductivity with critical temperatures up to 550 K in La + x hydrides (arXiv:2006.03004), we investigate the high-pressure phase diagram of possible compounds that may have formed in the…

The search for room-temperature superconducting materials has been at the center of modern research for decades. The recent discovery of high-temperature superconductivity, under extreme pressure in hydrogen-rich materials, is a tremendous…

We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using crystal structure search method based on first principles…

We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…

We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…