相关论文: Phase stability and mechanical property trends for…
Elastic interactions arising from a difference of lattice spacing between two coherent phases can have a strong influence on the phase separation (coarsening) of alloys. If the elastic moduli are different in the two phases, the elastic…
Structural moir\'e superstructures arising from two competing lattices may lead to unexpected electronic behavior, such as superconductivity or Mottness. Most investigated moir\'e heterostructures are based on van der Waals (vdW) materials,…
A sequence of structural transitions occurring in the quasi-one-dimensional (1D) 3d1 system BaVS3 at low temperature was investigated by high resolution synchrotron X-ray diffraction. The orthorhombic Cmc21 structure of the…
We review the thin film growth, chemistry, and physical properties of Group 4-6 transition-metal diboride (TMB2) thin films with AlB2-type crystal structure (Strukturbericht designation C32). Industrial applications are growing rapidly as…
The microstructure of Mg-Al-Ca alloys consists of a hard intra- and intergranular eutectic Laves phase network embedded in a soft $\alpha$-Mg matrix. For such heterogeneous microstructures, the mechanical response and co-deformation of both…
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been thoroughly investigated previously, the fundamental understanding of critical…
Although two-dimensional (2D) multilayer kagome materials have opened up new windows of opportunity for exploring novel physical properties, their development has been constrained by the scarcity of available material systems. In light of…
The hallmark feature of polymorphic systems is their ability to assemble into many possible structures at the same thermodynamic state. Designer polymorphic materials can in principle be engineered via programmable self-assembly, but the…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
Two-dimensional (2D) nanomaterials derived from non-van der Waals solids are promising due to their fantastic physical and chemical properties, but it remains challenging to obtain 2D atomic laminates with high stability owing to the strong…
We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
Through rational chemical design, and thanks to the hybrid nature of metal-organic frameworks (MOFs), it is possible to prepare molecule-based 2D magnetic materials stable at ambient conditions. Here, we illustrate the versatility of this…
MoTe$_2$ is an exfoliable transition metal dichalcogenide (TMD) which crystallizes in three symmetries, the semiconducting trigonal-prismatic $2H-$phase, the semimetallic $1T^{\prime}$ monoclinic phase, and the semimetallic orthorhombic…
We study the electronic properties of coupled parallel Polyyne chains in a couple of symmetric stacking arrangements, namely the AA stacking and the stacking AB, with the single and triple carbon bonds of one chain aligned (AA) and…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
We study the stability of a Bose-Fermi system loaded into an array of coupled one-dimensional (1D) "tubes", where bosons and fermions experience different dimensions: Bosons are heavy and strongly localized in the 1D tubes, whereas fermions…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…