相关论文: Linking quantum mechanical features to structural …

We present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mechanical and chemical variables. The treatment describes…

Radiative transitions between charmonium states offer an insight into the internal structure of heavy-quark bound states within QCD. We compute, for the first time within lattice QCD, the transition form-factors of various multipolarities…

Structural phase transitions serve as the basis for many functional applications including shape memory alloys (SMAs), switches based on metal-insulator transitions (MITs), etc. In such materials, lattice incompatibility between phases…

In recent times, the use of machine learning in materials design and discovery has aided to accelerate the discovery of innovative materials with extraordinary properties, which otherwise would have been driven by a laborious and…

The formation of excitonic insulator phases in quantum materials is often masked by structural distortions caused by the coupling between electronic and phononic order parameters. Here we show that the candidate material Ta$_2$NiSe$_5$ is…

Symmetry-lowering structural phase transitions result in multiple degenerate structures whose coexistence is determined by macroscopic strain compatibility. In quantum materials, these structural transformations often couple to electronic…

Interesting emergent behavior in quantum materials arises when the interaction of electrons with the lattice leads to partial localization and ordering of charge at low temperatures. The triangular lattice of some transition metal…

In recent years, there has been a growing interest in flatband systems which exhibit macroscopic degeneracies. These systems offer a valuable mathematical framework for the extreme sensitivity to perturbations and interactions. This…

Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a novel low energy metastable phase of…

For any translation-invariant quantum lattice system with a symmetry group G, we propose a practical and universal construction of order parameters which identify quantum phase transitions with symmetry-breaking order. They are defined in…

We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theory (DFT) withreliable implementations of the electron…

The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…

During the phase transitions, diverse states evolve with multiplex phenomena arising from the critical competition. In this study, a displacive martensitic transformation with a lattice shear distortion was unexpectedly observed at the…

Materials with strong electronic correlations host remarkable -- and technologically relevant -- phenomena such as magnetism, superconductivity and metal-insulator transitions. Harnessing and controlling these effects is a major challenge,…

We study the phase diagram and the commensurate-incommensurate transitions in a phase field model of a two-dimensional crystal lattice in the presence of an external pinning potential. The model allows for both elastic and plastic…

A systematic analysis is performed for quantum phase transitions in a two-dimensional anisotropic spin 1/2 anti-ferromagnetic XYX model in an external magnetic field. With the help of an innovative tensor network algorithm, we compute the…

The emergence of scanning probe and electron beam imaging techniques have allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic…

During phase transitions certain properties of a material change, such as composition field and lattice-symmetry distortions. These changes are typically coupled, and affect the microstructures that form in materials. Here, we propose a 2D…

Local lattice distortion (LLD) of refractory high-entropy alloys (RHEAs) plays an essential role in mechanical properties and phase stability. However, the random distribution of multi-principal constituents of RHEAs inhibits the…

Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…