相关论文: Pressure-stabilized Planar N4-ring and Bonding Pro…
Bulk single crystals of manganese phosphide (MnP) were grown from melt at 1 GPa and 1200 C by using a cubic-anvil, high-pressure, and high-temperature technique. The obtained black colored crystals exhibit a plate-like morphology, with flat…
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a…
The tuning of magnetic phase, chemical potential, and structure is crucial to observe diverse exotic topological quantum states in $MnBi_2Te_4(Bi_2Te_3)_m$ (m = 0, 1, 2, & 3). Here we show a ferromagnetic (FM) phase with a chiral crystal…
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…
Magnetic semiconductors may soon improve the energy efficiency of computers, but materials exhibiting these dual properties remain underexplored. Here, we report the computational prediction and realization of a new magnetic and…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
High pressure synthesis of rhenium nitride pernitride ReN$_2$ with crystal structure unusual for transition metal dinitrides and high values of hardness and bulk modulus attracted significant attention to this system. We investigate the…
We report high-pressure magnetization and $^{35}$Cl NMR studies on $\alpha$-RuCl$_3$ with pressure up to 1.5~GPa. At low pressures, the magnetic ordering is identified by both the magnetization data and the NMR data, where the $T_N$ shows a…
Mn doping of group-IV semiconductors (Si/Ge) is achieved by embedding a thin Mn-film as a {\delta}-doped layer in group-IV matrix. The Mn-layer consists of a dense layer of monoatomic Mn-wires, which are oriented perpendicular to the…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure (nB8), while that of FeO should take the…
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,…
The integration of NMR and high pressure technique brings unique opportunities to study electronic, structural and dynamical properties under extreme conditions. Despite a great degree of success has been achieved using coil-based schemes,…
The design and synthesis of targeted functional materials have been a long-term goal for material scientists. Although a universal design strategy is difficult to generate for all types of materials, however, it is still helpful for a…
Studies of polynitrogen phases are of great interest for fundamental science and for the design of novel high energy density materials. Laser heating of pure nitrogen at 140 GPa in a diamond anvil cell led to the synthesis of a polymeric…
We report electronic and magnetic structure of arsenic-doped manganese clusters from density-functional theory using generalized gradient approximation for the exchange-correlation energy. We find that arsenic stabilizes manganese clusters,…
Hydrides have long been considered promising candidates for achieving room-temperature superconductivity; however, the extremely high pressures typically required for high critical temperatures remain a major challenge in experiment. Here,…
We studied the correlation between magnetic, electrical, structural, and magnetostriction properties of the electron doped manganites Ca$_x$Sm$_{1-x}$MnO$_3$ (x = 0.85, 0.8). The paramagnetic to antiferromagnetic transition in both the…
Ultrafast spectroscopy under simultaneous high pressure and magnetic field provides a versatile approach for investigating pressure-driven electronic instabilities and correlated phases, and for probing potential bulk superconducting…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…