Related papers: Linking quantum mechanical features to structural …
We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…
I propose a quantum sensor based on driven-dissipative quantum system for the joint estimation of two conjugated variables characterizing the phase space displacement. The quantum probe consists of lattice system with two level atoms and…
When coherent light interacts with an ordered lattice whose periodicity is comparable to its wavelength, constructive interference produces a diffraction pattern as in crystallography, where x-rays are employed to reveal atomic structures.…
The change of bonding status, typically occurring only in chemical processes, could dramatically alter the material properties. Here, we show that a tunable breaking and forming of a diatomic bond can be achieved through physical means,…
Understanding the mechanism of structural phase transitions in rare-earth elements is a fundamental challenge in condensed matter physics, with significant implications for materials science applications. In this study, we present a…
Strongly correlated materials exhibit exotic electronic states arising from the strong correlation between electrons. Dimensionality provides a tuning knob because thinning down to atomic thickness reduces screening effects and enhances…
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…
Direct imaging and quantification of actuation in nanostructures that undergo structural phase transitions could advance our understanding of collective phenomena in the solid state. Here, we demonstrate visualization of structural phase…
Appropriate consideration of the electron correlation is essential to reproduce the intriguing metal-insulator transition accompanying the Peierls-type structural transition in VO$_2$. In the density functional theory-based approach, this…
Lattice QCD can provide a direct determination of meson electromagnetic form factors, making predictions for upcoming experiments at Jefferson Lab. The form factors are a reflection of the bound-state nature of the meson and so these…
The collective interactions of nanoparticles arranged in periodic structures give rise to high-$Q$ in-plane diffractive modes known as surface lattice resonances. While these resonances and their broader implications have been extensively…
We report a facile `metric' for the identification of structurally and dynamically (positive definite phonon structure) stable inorganic compounds. The metric considers charge-imbalance within the local substructures in crystalline…
In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused…
Ultrafast light pulses can modify the electronic properties of quantum materials by perturbing the underlying, intertwined degrees of freedom. In particular, iron-based superconductors exhibit a strong coupling among electronic nematic…
We develop a new method to isolate localized defects from extended vibrational modes in disordered solids. This method augments particle interactions with an artificial potential that acts as a high-pass filter: it preserves small-scale…
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…
We report a temperature-composition phase diagram for the chemically disordered and CeO2-LA2O3 high entropy oxides (HEOs), where LA denotes equimolar Y, La, Sm, and Pr, delineating stability regions for bixbyite, disordered fluorite, and…
Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongly affected by the choice of the numerical representation for…
Two-dimensional (2D) materials enable new types of magnetic and electronic phases mediated by their reduced dimensionality like magic-angle induced phase transitions, 2D Ising antiferromagnets and ferromagnetism in 2D atomic layers and…
A q-deformed two-dimensional phase space is studied as a model for a noncommutative phase space. A lattice structure arises that can be interpreted as a spontaneous breaking of a continuous symmetry. The eigenfunctions of a Hamiltonian that…