相关论文: Modeling phase transformations in Mn-rich disorder…
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional…
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co. In addition to finding all previously reported structures,…
Charge-ordering phenomena have been highly topical over the last few years. A phase transition towards a charge ordered state has been observed experimentally in several classes of materials. Among them, many studies have been devoted to…
We use a variational technique to study the many-body phase diagram of electrons and holes in $n$-doped and $p$-doped monolayer transition metal dichalcogenides (TMDs). We find a total of four different phases. $i$) A fully spin polarized…
We investigate the driven states of a two-dimensional crystal whose ground state can be tuned through a square-triangular transition. The depinning of such a system from a quenched random background potential occurs via a complex sequence…
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. Using first…
We present a theory of the metal-insulator transition in a disordered two-dimensional electron gas. A quantum critical point, separating the metallic phase which is stabilized by electronic interactions, from the insulating phase where…
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…
This review gives an overview of the quantum phase transition (QPT) problem in metallic ferromagnets, discussing both experimental and theoretical aspects. These QPTs can be classified with respect to the presence and strength of quenched…
The electrochemical performance of the spinel LiNi0.5Mn1.5O4, a high-voltage positive electrode material for Li-ion batteries, is influenced by the transition metal arrangement in the octahedral network, leading to disordered (Fd m S.G.)…
Spinel compounds AB$_{2}$X$_{4}$ consist of both tetrahedral (AX$_{4}$) and octahedral (BX$_{6}$) environments with the former forming a diamond lattice and the latter a geometrically frustrated pyrochlore lattice. Exploring the fascinating…
Transition metal-intercalated transition metal dichalcogenides (TMDs) are promising platforms for next-generation spintronic devices based on their wide range of electronic and magnetic phases, which can be tuned by varying the host lattice…
Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
We investigate the interplay of the electronic and structural transition in La$_{0.2}$Sr$_{0.8}$MnO$_{3}$. The transport and specific heat measurements exhibit unusual evolutions and signature of a first order phase transition around 265 K.…
The effect of disorder on a class of transition metal oxides described by a single orbital Hubbard model at half filling is investigated. The phases are characterized by the nature of the electronic and spin excitations. The frequency and…
Over the past years, transition metal dichalcogenides (TMDs) have attracted attention as potential building blocks for various electronic applications due to their atomically thin nature. An exciting development is the recent success in…
Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals.…