相关论文: Motif based high-throughput structure prediction o…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…
Heat transfer in nanocomposite materials has attracted great interest for various applications. Multilayer structures provide an important platform to study interfacial thermal transport and to engineer materials with ultralow thermal…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
One key challenge in the field of topological superconductivity (Tsc) has been the rareness of material realization. This is true not only for the first-order Tsc featuring Majorana surface modes, but also for the higher-order Tsc, which…
We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure…
Most recently, boron-graphdiyne, a {\pi}-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated…
Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
We investigate the superconducting properties of molybdenum disulphide (MoS$_2$) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several…
The coexistence and competition of superconductivity and magnetism can lead to a variety of rich physics and technological applications. Recent discovery of atomic-layer superconductors and self-assembly of magnetic molecules on solid…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) was predicted theoretically by Lindsay et. al in 2013, countless studies have zeroed in on this particular material. Most recently, c-BAs has been confirmed…
We present a systematic investigation of superconductivity in a topological superconductor candidate $T_{\rm d}$-MoTe$_2$ in the few-layer limit. By examining multiple mechanically exfoliated samples with different thicknesses, substrates…
The causes of high-temperature superconductivity (HTSC) are still mysterious, although more than 50,000 experiments have studied this subject. The most severe test of any microscopic theory is generally considered to be its ability to…
Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB$_8$C, XB$_7$C$_2$,…
Most recently the formation of boron monoxide (BO) in the two-dimensional (2D) form has been confirmed experimentally (J. Am. Chem. Soc. 2023, 145, 14660). Motivated by the aforementioned finding, herein we theoretically explore the key…
Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…
Based on the group structure search method of first principles, MnB, MnB2, and MnB6 monolayer two-dimensional systems were designed and their structure, stability, electronic properties, as well as performance as anodes for sodium-ion…
Two-dimensional (2D) materials have been studied extensively as monolayers 1-5, vertical or lateral heterostructures 6-8. To achieve functionalization, monolayers are often patterned using soft lithography and selectively decorated with…