相关论文: Prediction of Van Hove singularity systems in tern…

Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining…

A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…

Borides are a rich material family. To push the boundaries of borides' properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides…

Kagome materials offer a versatile platform for exploring correlated and topological quantum states, where van Hove singularities (VHSs) play a pivotal role in driving electronic instabilities, exhibiting distinct behaviors depending on…

ATi$_3$Bi$_5$ (A = Cs or Rb) are emerging topological kagome metals that exhibit superconductivity and nematicity without intertwining translational symmetry-breaking charge orders. In this work, we explore the fermiology of their titanium…

To understand the alkali-metal-dependent material properties of recently discovered $A$V$_{3}$Sb$_{5}$ ($A$ = K, Rb, and Cs), we conducted a detailed electronic structure analysis based on first-principles density functional theory…

Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…

Two new ternary borides $TM$$_7$Fe$_3$B$_8$ ($TM$ = Nb, Ta) were synthesized by high-temperature thermal treatment of samples obtained by arc-melting. This new type of structure with space group $P$6/$mmm$, comprises $TM$ slabs containing…

Recent reports on a family of kagome metals of the form LnTi3Bi4 (Ln = Lanthanide) has stoked interest due to the combination of highly anisotropic magnetism and a rich electronic structure. The electronic structure near the Fermi level is…

A new boron-rich ternary phase, Mg4Fe1.1B13.9, was discovered in the Mg-Fe-B-N quaternary system. This novel phase appears in the form of plate-like shaped crystals formed on the surface of Fe-substituted MgB2 during high-pressure,…

Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this…

Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…

Van Hove singularities (VHSs) amplify electronic correlations, providing a crucial platform for discovering novel quantum phase transitions. Here, we show that VHSs in multi-orbital systems can stabilize a variety of competing $\bm{Q}=0$…

With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…

Kagome materials have attracted enormous research interest recently owing to their diverse topological phases and manifestation of electronic correlation. Here, we present the electronic structure of a distorted ferromagnetic kagome metal,…

The structure of MX3 transition metal trichalcogenides (TMTs, with M a transition metal and X a chalcogen) is typified by one-dimensional (1D) chains weakly bound together via van der Waals interactions. This structural motif is common…

Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…

Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…

The recent discovery of the AV$_3$Sb$_5$ (A=K, Rb, Cs) kagome superconductors launched a growing field of research investigating electronic instabilities in kagome metals. Specifically, the AV$_3$Sb$_5$ family naturally exhibits a Fermi…

We investigate the electronic structure of the new family of kagome metals AV$_{3}$Sb$_{5}$ (A = K, Rb, Cs) using first-principles calculations. We analyze systematically the evolution of the van Hove singularities (vHss) across the entire…