相关论文: Compressibility and structural stability of ultra-…
Through machine learning force field accelerated structure search combined with first-principles calculations, we have studied the structures of new C-N compounds with different stoichiometric ratios, and found twelve new superhard C-N…
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of…
The present study summerizes magnetic and Mossbauer measurements on ceramic Li2MO3 M= Mn, Ru and Ir and the mixed Li2(Mn1-xRux)O3 materials, which show many of the features reflecting to antiferromagnetic ordering or to existence of…
The discovery of high-Tc superconductivity around 80K in bilayer nickelate La3Ni2O7 under high pressure has expanded the family of high-Tc superconductors above the nitrogen boiling temperature. Recent studies have further shown that…
Ultra-wide bandgap (UWBG) semiconductors are poised to transform power electronics by surpassing the capabilities of established wide bandgap materials, such as GaN and SiC, owing to their capability to operate at higher voltage, frequency,…
The authors apply first-principles calculations to investigate the interplay between structural, electronic, and magnetic properties of nanostructures composed of narrow nanotubes filled with metallic nanowires. The focus is on the…
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…
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…
The orthorhombic phase of Si-doped Fe carbide is synthesized at high pressures and temperatures using laser-heated diamond anvil cell (LHDAC), followed by its characterization using X-ray diffraction (XRD) measurements, Transmission…
Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…
Semiconductor materials that can be doped both n-type and p-type are desirable for diode-based applications and transistor technology. Copper nitride (Cu3N) is a metastable semiconductor with a solar-relevant bandgap that has been reported…
Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…
The noncentrosymmetric superconductors LaPdSi3 and LaPtSi3 have been studied with magnetization, specific heat, resistivity and muon spin rotation/relaxation (muSR) measurements. These crystallize in the tetragonal BaNiSn3 structure and…
We report high pressure studies of the structural stability of Ru2Sn3, a new type of three dimensional topological insulator (3D-TI) with unique quasi-one dimensional Dirac electron states throughout the surface Brillouin zone of its…
In situ high pressure XRD diffraction and Raman spectroscopy have been performed on 12 nm CeO2 nanoparticles. Surprisingly, under quasihydrostatic condition, 12 nm CeO2 nanoparticles maintain the fluorite-type structure in the whole…
Based on the method of compact groups of inhomogeneities, we formulate new mixing rules for suspensions of charged insulating particles. They express the quasistatic conductivity and permittivity of a suspension in terms of the effective…
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles…
The spin-ladder compounds of the BaFe2X3 (X = chalcogen) family may be viewed as dimensional reductions (along stripe-like motifs) of the two-dimensional iron-based pnictide planes extensively studied since 2006. Remarkably, despite their…
Mechanical properties of a nanomechanical resonator have a significant impact on the performance of a resonant Nano-electromechanical system (NEMS) device. Here we study the mechanical properties of suspended membranes fabricated out of…
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps.…