相关论文: Novel Tungsten Triboride
Atomic layers deposited on semiconductor substrates introduce a platform for the realization of the extended electronic Hubbard model, where the consideration of electronic repulsion beyond the onsite term is paramount. Recently, the onset…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…
We found that a true ternary fission with formation of a heavy third fragment (a new type of radioactivity) is quite possible for superheavy nuclei due to the strong shell effects leading to a three-body clusterization with the two doubly…
The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…
This article reports the structural and magnetic characterisation of a new hexagonal ($P6_3cm$) low-temperature phase of Ba$_3$Tb(BO$_3$)$_3$, isostructural with the heavier lanthanide borates with formula Ba$_3$Ln(BO$_3$)$_3$ (Ln = Dy-Lu).…
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…
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…
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…
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…
The effect of an hexagonal boron nitride (hBN) layer close aligned with twisted bilayer graphene (TBG) is studied. At sufficiently low angles between twisted bilayer graphene and hBN, $\theta_{hBN} \lesssim 2^\circ$, the graphene electronic…
Topological superconductivity is the quantum condensate of paired electrons with an odd parity of the pairing function. One of the candidates is the triplet pairing superconductor derived from topological insulator Bi2Se3 by chemical…
While most of the rare earth metals readily form trihydrides, due to increased stability of the filled 4f electronic shell for Yb(II), only YbH$_{2.67}$, formally corresponding to Yb$^{\rm II}$(Yb$^{\rm III}$H$_4$)$_2$ or Yb$_3$H$_8$,…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
In this work, we have explored via first principles study of mechanical properties including Vickers hardness and mechanical anisotropy, electronic charge density distribution, Fermi surface, thermodynamic and optical properties of the…
Dense packings of nonoverlapping bodies in three-dimensional Euclidean space are useful models of the structure of a variety of many-particle systems that arise in the physical and biological sciences. Here we investigate the packing…
Shedding light on the nature of spin-triplet superconductivity has been a long-standing quest of solid-state physics since the discovery of superfluidity in liquid $^3$He. Nevertheless, the mechanism of spin-triplet pairing is much less…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
Heterostructures of two-dimensional transition metal dichalcogenides (TMDs) are emerging as a promising platform for investigating exotic correlated states of matter. Here, we propose to engineer Bose-Fermi mixtures in these systems by…
Considerable excitement has been caused recently by the discovery that the binary boride system with stoichiometry MgB2 is superconducting at the remarkably high temperature of 39 K (1). This potentially opens the way to even higher Tc…