Related papers: Novel MAB phases and insights into their exfoliati…
First principle DFT simulations are employed to study structural and mechanical properties of orthorhombic B12-based metal carbide-borides. The simulations predict the existence of Ca- and Sr- based phases with the structure similar to that…
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…
8K superconductivity was observed in the metal rich Li-Pd-B ternary system. Structural, microstructural, electrical and magnetic investigations for various compositions proved that Li2Pd3B compound, which has a cubic structure composed of…
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…
The metal diborides are a class of ceramic materials with crystal structures consisting of hexagonal sheets of boron atoms alternating with planes of metal atoms held together with mixed character ionic/covalent bonds. Many of the metal…
The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio calculations. These carbides underwent universal phase…
The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was…
Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX…
Transition-metal dichalcogenides (TMDs) show unique physical, optical, and electronic properties. The known phases of TMDs are 2H and 3R in bulk form, 1T and associated reconstructions, and 1H in monolayer form. This paper reports a…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline…
Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…
Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer…
Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical…
The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…
Moir\'e transition metal dichalcogenide (TMD) systems provide a tunable platform for studying electron-correlation driven quantum phases. Such phases have so far been found at rational fillings of the moir\'e superlattice, and it is…
Manganese telluride (MnTe) has garnered strong interest recently for its antiferromagnetic semiconductor properties, which are promising for applications in spintronics, data storage, and quantum computing. In this study, we discovered that…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
Controlled crystallization of amorphous alloys offers a powerful route to tailor magnetic and structural properties at the nanoscale. Thin films of CoFeB alloy are essential for the development of various spintronic devices. The…
The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe$_2$ crystallizes in the 2H semiconducting phase at ambient temperature and…