相关论文: Phase transformation in two-dimensional covalent o…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…
We report on a novel approach to dynamic compression of materials that bridges the gap between previous static- and dynamic- compression techniques, allowing to explore a wide range of pathways in the pressure-temperature space. By…
Flat bands form in a 3D Hopf-linked graphene crystal or a 3D carbon allotrope named Hopfene, which qualitatively differ from bands of only graphenes. This paper discusses carbon-hexagon deformation on the level shift of a flat band via…
We study a one-dimensional antiferromagnetic-elastic model with magnetic ions having spin $S=3/2$. By extensive DMRG computations and complementary analytical methods, we uncover a first-order transition from a homogeneous or…
We investigate the addition of stiffness to the lattice model of hydrogen-bonded polymers in two and three dimensions. We find that, in contrast to polymers that interact via a homogeneous short-range interaction, the collapse transition is…
The formation of two-dimensional metal-organic frameworks (MOFs) on an inert surface of a topological insulator (TI) is a pathway to engineer quantum materials with exotic properties. MOFs featuring ferromagnetically coupled metal atoms are…
Diamine-appended metal{organic frameworks (MOFs) of the form Mg2(dobpdc)(diamine)2 adsorb CO2 in a cooperative fashion, exhibiting an abrupt change in CO2 occupancy with pressure or temperature. This change is accompanied by hysteresis.…
Transition metal dichalcogenides host a variety of charge density wave phases that couple lattice, charge, and correlation effects. In 1T-TaS2, the commensurate and nearly commensurate states are well characterized, yet the transition near…
High performance sheet metals with a multi-phase microstructure suffer from deformation induced damage formation during forming in the constituent phases but importantly also where these intersect. To capture damage in terms of the physical…
This work presents a model for characterizing porous, deformable media embedded with magnetorheological fluids (MRFs). These active fluids exhibit tunable mechanical and rheological properties that can be controlled through the application…
Multi-dimensional constrained covariant density functional theories were developed recently. In these theories, all shape degrees of freedom \beta_{\lambda\mu} deformations with even \mu are allowed, e.g., \beta_{20}, \beta_{22},…
A new discrete cohesive zone model (DCZM) is presented for modeling the interface behavior of adhesive-bonded thin laminates and sandwich panels. The proposed model treats the interface as a spring element and the adherent as a beam…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
We perform ab initio calculations of the coupling between electrons and small-momentum polar-optical phonons in monolayer transition metal dichalcogenides of the 2H type: MoS2, MoSe2, MoTe2, WS2, and WSe2. The so-called Fr\"ohlich…
We describe a simple model of fermions in quasi-one dimension that features interaction induced deconfinement (a phase transition where the effective dimensionality of the system increases as interactions are turned on) and which can be…
The bandgap dependence on the number of atomic layers of some families of 2D-materials, can be exploited to engineer and use lateral heterostructures (LHs) as high-performance Field-Effect Transistors (FET). This option can provide very…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…