相关论文: Structure effect on intrinsic piezoelectricity in …
We report a comprehensive study of the paradigmatic quasi-1D compound (TaSe4)2I performed by means of angle-resolved photoemission spectroscopy (ARPES) and first-principles electronic structure calculations. We find it to be a zero-gap…
The sensitive dependence of monolayer materials on their environment often gives rise to unexpected properties. It was recently demonstrated that monolayer FeSe on a SrTiO$_3$ substrate exhibits a much higher superconducting critical…
Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn2Ch4 compounds, where pnictogen metal atoms (Pn) are Sb and Bi;…
The new contribution of this paper is to develop a cylindrical representation of an already known multiphysics model for embedded nanowire superlattices (NWSLs) of wurtzite structure that includes a coupled, strain dependent 8-band…
The phases in the ZnO half of the ZnO-In2O3 binary system are natural superlattices consisting of periodic stacking of single InO2 sheets separated by indium doped ZnO blocks with a spacing that depends on the composition according to the…
A new theory is developed for the magnetoelectric (ME) coupling in a symmetric 2-2 ME laminate having a representative piezoelectric crystal (PMN-PT) particularly with anisotropic piezoelectric properties. Considering the average field…
The recently discovered two-dimensional (2D) layered semiconductor MoSi2N4 has aroused great interest due to its unique 2D material characteristics. In this Letter, we found that differences in the structural details for MoSi2N4 may lead to…
The intrinsic magnetic topological insulators MnBi$_2$X$_4$ (X = Se, Te) are promising candidates in realizing various novel topological states related to symmetry breaking by magnetic order. Although much progress had been made in…
Molybdenum disulfide (MoS$_2$) has attracted interest owing to its strain-tuned electronic and optical properties, making it a promising candidate for applications in strain engineering devices. In this study, we investigate the effect of…
Efficient and selective CO2 electroreduction into value-added chemicals and fuels emerged as a significant approach for CO2 conversion, however, it relies on catalysts with controllable product selectivity and reaction paths. In this work,…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
Layered MA$_2$Z$_4$ compounds, structural relatives of MoS$_2$ discovered in 2020, exhibit rich magnetic behavior arising from reduced dimensionality, noncentrosymmetric lattice symmetries, and stacking-dependent exchange interactions.…
Thick film layered magnetoelectric composites consisting of ferromagnetic and ferroelectric phases have been synthesized with nickel ferrite (NFO), cobalt ferrite (CFO), La0.7Sr0.3MnO3 (LSMO), or La0.7Ca0.3MnO3 (LCMO) and lead zirconate…
Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, using density functional theory calculations, we have…
The bandgap of MoS2 is highly strain-tunable which results in the modulation of its electrical conductivity and manifests itself as the piezoresistive effect while a piezoelectric effect was also observed in odd-layered MoS2 with broken…
Quantum systems in confined geometries are host to novel physical phenomena. Examples include quantum Hall systems in semiconductors and Dirac electrons in graphene. Interest in such systems has also been intensified by the recent discovery…
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…
Bulk MoS2, a prototypical layered transition-metal dichalcogenide, is an indirect band gap semiconductor. Reducing its size to a monolayer, MoS2 undergoes a transition to the direct band semiconductor. We support this experimental…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…