相关论文: Phase transformation in two-dimensional covalent o…
A few organic conductors show a diversity of exciting properties like Mott insulating behaviour, spin liquid, antiferromagnetism, bad metal or unconventional superconductivity controlled by small changes in temperature, pressure or chemical…
This paper contains a thorough investigation of the performance of electrically activated layered soft dielectric composite actuators under plane deformation. Noting that the activation can be induced controlling either the voltage or the…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
The intermetallic compound BaFe2Al9 exhibits unusual physical properties associated with a charge density wave (CDW) transition. Unlike conventional CDW materials, which typically display subtle structural distortions or lattice…
The thermodynamics and the entanglement properties of two-dimensional conformal field theories ($2$d CFTs) on curved backgrounds are studied. By means of conformal mapping we study the equivalent system on flat space governed by the…
Conformal field theories (CFTs) with a globally conserved U(1) charge Q can be deformed into compressible phases by modifying their Hamiltonian, H, by a chemical potential H -> H - \mu Q. We study 2+1 dimensional CFTs upon which an explicit…
Two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDCs) in the 2H or 1T crystal phases, are promising (electro)catalyst candidates due to their high surface to volume ratio and composition of low-cost, abundant…
Graphene and its multilayers have attracted considerable interest owing to the fourfold spin and valley degeneracy of their charge carriers, which enables the formation of a rich variety of broken-symmetry states and raises the prospect of…
We present an ab initio analysis for the ground-state properties of a correlated organic compound $\kappa$-(BEDT-TTF)2Cu(NCS)2. First, we derive an effective two-dimensional low-energy model from first principles, having short-ranged…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
The theoretical design of donor chromophores based on triphenylamine and 2-(1,1-dicyanomethylene)rhodanine (\textbf{DCRD-DCRD-2}) is proposed through structural adaptation with several molecular bridges derived from thiophene that can be…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
Twisted two-dimensional (2D) layered materials exhibit many novel and unique phenomena, such as insulation and superconductivity transition, and superlubricity. However, the effect of twisting on these phenomena remains unclear. A key…
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applications in nanoscale engineering devices under ambient…
There is a growing mechanics literature concerning the macroscopic properties of mechanism-based mechanical metamaterials. This amounts mathematically to a homogenization problem involving nonlinear elasticity. A key goal is to identify the…
CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…
External pressure and associated changes in lattice structures are key to realizing exotic quantum phases such as high-$T_{\rm c}$ superconductivity. While applying external pressure is a standard method to induce novel lattice structures,…
We investigate the role of correlations in the tetragonal and collapsed tetragonal phases of CaFe2As2 by performing charge self-consistent DFT+DMFT (density functional theory combined with dynamical mean-field theory) calculations. While…