相关论文: Understanding Phonon Properties in Isoreticular Me…

Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…

Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…

Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence…

Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…

Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…

We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…

Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…

We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…

Thermal properties of covalent organic frameworks (COFs) are of fundamental interest owing to exceptional heat conduction properties. Recent studies have suggested that their thermal conductivities can be enhanced by multiple factors such…

Phonon polaritons (PhPs) are hybrid photon-phonon waves which enable strong light-matter interactions and subdiffractional confinement, potentially empowering applications in sensing, nonlinear optics and nanoscale energy manipulation. In…

By applying an unrestricted Hartree-Fock and a Random Phase approximations to a multiband Peierls-Hubbard Hamiltonian, we study the phonon mode structure in models of transition metal oxides in the presence of intrinsic nanoscale…

Metal-organic frameworks (MOFs) stand as one of the most promising materials for the development of advanced technologies owing to their unique combination of properties. The conventional synthesis of MOFs involves a direct reaction of the…

Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…

Metal-organic frameworks (MOFs) are porous, crystalline materials with high surface area, adjustable porosity, and structural tunability, making them ideal for diverse applications. However, traditional experimental and computational…

Quantised lattice vibrations (i.e., phonons) in solids are robust and unambiguous fingerprints of crystal structures and of their symmetry properties. In metals and semimetals, strong electron-phonon coupling may lead to so-called Kohn…

The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…

In this paper, a new heterostructure based on the hybridization of graphene-LiF layers with a nonlinear material is introduced and studied. The numerical results are depicted and discussed in detail. A high value of FOM (FOM=24.5) at the…

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…

We develop a framework to describe collective buckling in metal-organic frameworks (MOFs). Starting from the microscopic structure of a single organic linker, we define a buckling coordinate governed by an effective double-well potential.…

Phononic frequency combs (PFCs) typically require nonlinear elastic media, limiting their frequency range and stability. Here, we propose a transformative approach to generate PFCs in purely linear elastic media by harnessing the magnon…