Related papers: Bonding states underpinning structural transitions…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Metal-assisted exfoliation of two-dimensional (2D) materials has emerged as an efficient route to isolating large-area monolayer crystals, yet the influence of the supporting metal substrate on their intrinsic properties remains poorly…
We report that the isovalent Rh doping of IrTe2 suppresses the structural/electronic phase transition and induces superconductivity at 2.6 K. The doping level of Rh that is necessary for suppressing the transition is three times higher than…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
We systematically investigated electronic evolutions of non-symmorphic borophene with chemical environments that were realized by the ion exchange method. Electronic structures can be characterized by the topological $Z_2$ invariant.…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a structural transition associated with a lattice `breathing' mode. Using model considerations and first-principles calculations, we present a theory of…
Locally noncentrosymmetric CeRh$_{2}$As$_{2}$ exhibits characteristic two-phase unconventional $H$--$T$ superconducting phase diagram. The transition from even- to odd-parity superconducting phase is supported by the P4/nmm crystal…
A new structural phase transition has been observed at low temperatures for the one third of a monolayer (alpha phase) of Pb on Ge(111) using a variable-temperature scanning tunneling microscope. The well-known (r3xr3)R30 to (3x3)…
Ir-based materials have drawn much attention due to the observation of insulating phase believed to be driven by spin-orbit coupling while Ir 5$d$ states are expected to be weakly correlated due to their large orbital extensions. IrO$_2$, a…
In the studied crystals of FeSe0.7 Te0.3 , a structural phase transition occurs in two stages. At higher temperatures, the electronic subsystem undergoes a reconstruction, leading to a significant increase in elastoresistance. 77 Se NMR…
This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature…
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
The iron-based pnictide LaFe2As2 is not superconducting as-synthesized, but it becomes such below Tc around 12 K upon annealing, as a consequence of a structural transition from a phase with collapsed tetragonal crystal structure to an…
We compare two recently proposed methods for the characterization of phase transitions in small systems. The usefulness of these techniques is evaluated for the case of structural transition in alanine-based peptides.
A detailed phenomenology of low energy excitations is a crucial starting point for microscopic understanding of complex materials such as the cuprate high temperature superconductors. Because of its unique momentum-space discrimination,…
One-dimensional topological Anderson insulators provide a paradigm for disorder-induced topological phases in which the underlying system turns from a trivial to a topological phase. It is widely recognized that the latter vanishes at large…
Minimum energy path (MEP) search is a vital but often very time-consuming method to predict the transition states of versatile dynamic processes in chemistry, physics, and materials science. In this study, we reveal that the chemical bond…