Related papers: Computational Search for Novel Hard Chromium-Based…
The boride compounds MB_x related to the magnesium-boron stacking layered material MgB2 are discussed in terms of the B-B layers in the borides analogous to the Cu-O ones in the cuprates. We propose a possibility of superconducting…
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…
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…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
An interesting class of ternary metallic borides, known as the 212 MAX phase borides, is the recent advancement of the MAX phase family. In this article, results from ab-initio calculations on unexplored Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and…
Transition Metal Nitrides are a versatile class of materials, combining chemical robustness, high hardness, and superconducting behaviour with critical temperatures between 2 to 10 K. While several binary TMNs have been explored,…
Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and…
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…
Two-dimensional (2D) chromium-sulfides are synthesized by molecular beam epitaxy using graphene as a substrate. Structure characterization by employing scanning tunneling microscopy and low energy electron diffraction indicates that there…
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…
A new type of heavy transition metal carbide (TMC), Ru2C with a space group of p3 - m1(164) was synthesized experimentally at high pressurehigh temperature [J Phys. Condens. Matter. 2012 Sep 12; 24(36): 362202.] and it was consequently…
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…
Equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure induced transition from the paramagnetic cubic phase to the antiferromagnetic…
Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we…
How do nickel, cadmium, and lead nanoclusters interact with boron-nitride and Mobius-type boron-nitride nanobelts? To answer this question, we used the semiempirical tight binding framework, as implemented in the xTB software, to determine…
Two-dimensional systems have strengthened their position as one of the key materials for novel applications. Very recently, boron joined the distinguished group of elements that are confirmed to possess 2D allotropes, named borophenes. In…
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…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
As a 2D ferromagnetic semiconductor with magnetic ordering, atomically thin chromium triiodide is the latest addition to the family of two-dimensional (2D) materials. However, realistic exploration of CrI3-based devices and heterostructures…