相关论文: Fluorite-type materials in the monolayer limit
Multi-phase materials, such as composite materials, exhibit multiple competing failure mechanisms during the growth of a macroscopic defect. For the simulation of the overall fracture process in such materials, we develop a two-phase spring…
We present neutron diffraction, magnetic susceptibility and specific heat data for a single-crystal sample of the cubic (Cu3Au structure) compound Pr3In. This compound is believed to have a singlet (Gamma1) groundstate and a low-lying…
We employ variational Monte Carlo methods to study the transition to strange matter in a simple one-dimensional string-flip model with two flavors and two colors of quarks. The dynamics of the system are described in terms of a many-body…
The properties of 2D materials are strongly influenced by their substrate, leading to a variety of "proximity effects" like screening, charge transfer, and hybridization. Surprisingly, there is a dearth of theoretical studies on these…
Empirical potential structure refinement (EPSR) simulations are performed on total neutron scattering data from powder samples of polytetrafluoroethylene (PTFE) and polychlorotrifluoroethylene (PCTFE), both at 300K. For PTFE a number of…
In this letter, we investigate the magnetic properties, electronic structures, Slater-Pauling behaviours of some quanternary Heusler alloys with 4d and 3d transition metal elements. The energy levels of the minority-spin electronic band…
Magnetic structure of single crystalline TmB4 has been studied by magnetization, magnetoresistivity and specific heat measurements. A complex phase diagram with different antiferromagnetic (AF) phases was observed below TN1 = 11.7 K.…
Color-flavor locked quark matter can be described as a three-component superconductor and thus shows unconventional behavior in the transition regime from type-I to type-II superconductivity. We discuss this behavior by studying magnetic…
Novel two-dimensional (2D) emergent fermions and negative Poisson's ratio in 2D materials are fascinating subjects of research. Here, based on first-principles calculations and theoretical analysis, we predict that the hexacoordinated…
We theoretically propose and study in-plane anisotropic acoustic phonon polaritons (APhPs) based on a layered structure consisting of a monolayer (or few layers) {\alpha}-phase molybdenum trioxide ({\alpha}-MoO3) sandwiched between two…
In this study, we performed powder neutron diffraction and inelastic scattering measurements of frustrated pyrochlore Nd$_2$Ir$_2$O$_7$, which exhibits a metal-insulator transition at a temperature $T_{\rm MI}$ of 33 K. The diffraction…
Eight different refinements of trapped surfaces are proposed, of three basic types, each intended as potential stability conditions. Minimal trapped surfaces are strictly minimal with respect to the dual expansion vector. Outer trapped…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
We examine the structure of compact metal nanoparticles (NPs) forming polyhedral sections of face centered (fcc) and body centered (bcc) cubic lattices, which are confined by facets characterized by highly dense {100}, {110}, and {111}…
Preserving the superior mechanical properties of monolayer two-dimensional (2D) materials when transitioning to bilayer and layer-stacked structures poses a great challenge, primarily arising from the weak van der Waals (vdW) forces that…
Phosphorene, a monolayer of black phosphorus (BP), is an elemental two-dimensional material with interesting physical properties, such as high charge carrier mobility and exotic anisotropic in-plane properties. To fundamentally understand…
The functionalized Cahn-Hilliard (FCH) equation supports planar and circular bilayer interfaces as equilibria which may lose their stability through the pearling bifurcation: a periodic, high-frequency, in-plane modulation of the bilayer…
We have analyzed by means of scanning tunneling microscopy and spectroscopy the atomic and electronic structure of monolayers of 1T-VxPt1-xSe2 alloys grown by molecular beam epitaxy on epitaxial graphene substrates. We have focused on the…
Numerical studies of the two-dimensional Hubbard model have shown that it exhibits the basic phenomena seen in the cuprate materials. At half-filling one finds an antiferromagnetic Mott-Hubbard groundstate. When it is doped, a pseudogap…
We report the crystal structures, magnetic and thermodynamic properties of two magnetically frustrated $A$'$A$"$M_2$F$_7$-type antiferromagnets, NaCdNi$_2$F$_7$ and NaCdMn$_2$F$_7$. While NaCdNi$_2$F$_7$ forms a stable pyrochlore structure…