相关论文: Predicted MAX phase Sc2InC: Dynamical stability, v…

We theoretically study ambient pressure superconductivity in thin films of La$_3$Ni$_2$O$_7$. We construct model Hamiltonians adopting the crystal structure theoretically determined by fixing the in-plane lattice constant to those…

The phase stability of the (Bi2)m(Bi2Te3)n natural superlattices has been investigated through the low temperature solid state synthesis of a number of new binary BixTe1-x compositions. Powder X-ray diffraction revealed that an infinitely…

Phase change materials (PCMs) have long been used as a storage medium in rewritable compact disk and later in random access memory. In recent years, the integration of PCMs with nanophotonic structures has introduced a new paradigm for…

ScN is an emerging transition metal nitride with unique physical properties arising from the d-electrons of Sc. In this work we present the results of optical characterization techniques spectroscopic ellipsometry, Raman spectroscopy, and…

Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation…

All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…

We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at $\lambda=200$ nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our investigation complements the simulation studies of the…

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…

An accurate knowledge of the optical constants (refractive index $n$ and extinction coefficient $k$) of ScN is crucial for understanding the optical properties of this binary nitride semiconductor as well as for its use in optoelectronic…

We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…

First-principles phonon calculations along with density functional theory (DFT) play an important role to study the dynamical and thermal properties of materials. Here, we investigate the effect of exchange correlation (XC) functionals on…

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…

Experimental investigation as well as theoretical calculations, of the Fe-partial phonon density-of-states (DOS) for nominally Fe_52.5Cr_47.5 alloy having (a) alpha- and (b) sigma-phase structure were carried out. The former at sector 3-ID…

Superconductivity is observed with critical temperature $T_{c}$ = 2.0 K in self-flux-grown single crystals of $CaBi_{2}$. This material adopts the $ZrSi_{2}$ structure type with lattice parameters a = 4.696(1) $\AA$, b = 7.081(2) $\AA$ and…

We propose a controlled method to create and detect d-wave superfluidity with ultracold fermionic atoms loaded in two-dimensional optical superlattices. Our scheme consists in preparing an array of nearest-neighbor coupled square plaquettes…

In this work we analyze the instability conditions for spin-density-waves (SDW) formation on the surface of strong topological insulators. We find that for a certain range of Fermi-energies and strength of interactions the SDW state is…

Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…

Far-infrared diagonal and Hall conductivities of multilayer epitaxial graphene on the C-face of SiC were measured using magneto-optical absorption and Faraday rotation in magnetic fields up to 7 T and temperatures between 5 and 300 K.…

This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the…

Superlattice-like phase change memory (SL-PCM) promises lower switching current than conventional PCM based on Ge2Sb2Te5 (GST). However, a fundamental understanding of SL-PCM requires detailed characterization of the interfaces within such…