Related papers: Metastable low energy states in TiS2, TiSe2, TiTe2…
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…
Van der Waals (vdW) materials exhibit a variety of states that can be switched with low power at low temperatures, offering a viable cryogenic "flash memory" required for the classical control electronics for solid-state quantum information…
Transition-metal dichalcogenides (TMDs) $MX_2$ ($M$ = Ti, Nb, Ta; $X$ = S, Se, Te) exhibit a rich set of charge density wave (CDW) orders, which usually coexist and/or compete with superconductivity. The mechanisms of CDWs and…
Time-resolved elastic neutron scattering combined with rapid laser heating was used to probe the charge density wave (CDW) state in 1T-TiSe$_2$, capturing both the melting and reformation of the CDW on long timescales and providing clues on…
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…
A two-dimensional bistable lattice is a periodic triangular network of non-linear bi-stable rods. The energy of each rod is piecewise quadratic and has two minima. Consequently, a rod undergoes a reversible phase transition when its…
Two-dimensional (2D) materials have become a fertile playground for the exploration and manipulation of novel collective electronic states. Recent experiments have unveiled a variety of robust 2D orders in highly-crystalline materials…
Deriving emergent patterns from models of biological processes is a core concern of mathematical biology. In the context of partial differential equations (PDEs), these emergent patterns sometimes appear as local minimisers of a…
Spin-triplet topological superconductors should exhibit many unprecedented electronic properties including fractionalized electronic states relevant to quantum information processing. Although UTe$_2$ may embody such bulk topological…
Mesoscopic irregularly ordered and even amorphous self-assembled electronic structures were recently reported in two-dimensional metallic dichalcogenides (TMDs), created and manipulated with short light pulses or by charge injection. Apart…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
When the period of an incommensurate charge density wave (ICDW) approaches an integer multiple of a lattice vector, the energy gain obtained from locking the period to the lattice can lead to a fascinating transition into a commensurate…
TaTe$_4$ is a quasi-1D tetrachalcogenide that exhibits a CDW instability caused by a periodic lattice distortion. Recently, pressure-induced superconductivity has been achieved in this compound, revealing a competition between these…
Correlated electron systems that host multiple electronic orders offer routes to multifunctional quantum materials, but strong competition between these orders often prevents their coexistence. Here we show that nanoscale, metastable…
Complex systems are characterized by strong coupling between different microscopic degrees of freedom. Photoexcitation of such materials can drive them into new transient and long-lived hidden phases that may not have any counterparts in…
The complex phase diagram of 1T-TiSe2 consists of a charge density wave (CDW) below 200 K, and CDW fluctuations of still unknown origin at higher temperatures. Here, we use time-resolved extreme ultraviolet momentum microscopy and density…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
The transition-metal tetrachalcogenides are a model system to explore the conjunction of correlated electronic states such as charge density waves (CDW), with topological phases of matter. Understanding the connection between these phases…
Metastable self-organized electronic states in quantum materials are of fundamental importance, displaying emergent dynamical properties that may be used in new generations of sensors and memory devices. Such states are typically formed…