Related papers: Modeling phase transformations in Mn-rich disorder…
Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…
The transition from topologically nontrivial to a trivial state is studied by first-principles calculations on bulk zinc-blende type (Hg$_{1-x}$Zn$_x$)(Te$_{1-x}$S$_x$) disordered alloy series. The random chemical disorder was treated by…
The strong spin$-$orbit coupling (SOC) and numerous crystal phases in few$-$layer transition metal dichalcogenides (TMDCs) MX$_2$ (M$=$W, Mo, and X$=$Te, Se, S) has led to a variety of novel physics, such as Ising superconductivity and…
Anti-Heusler alloys, being a new addition to the Heusler alloys family, exhibit atomic disorders, and almost all of them are reported as a re-entrant spin-glass system. Although such spin-glass feature is generally attributed to the…
The Fe intercalated transition metal dichalcogenide (TMD), Fe$_{1/3}$NbS$_2$, exhibits remarkable resistance switching properties and highly tunable spin ordering phases due to magnetic defects. We conduct synchrotron X-ray scattering…
We compute the valley/magnetic phase diagram of mono layers of transition metal dichalcogenides in the hole doped region where spin-orbit effects are particularly relevant. Taking into account the moderate to high local electron-electron…
Investigation of the electronic and spin structure in double perovskites is recently attracting significant attention, mainly driven by their unique multifunctional properties and other underlying charge and spin dynamics. Herein, using…
Transition metal dichalcogenides (TMDs) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
We study a one-dimensional antiferromagnetic-elastic model with magnetic ions having spin $S=3/2$. By extensive DMRG computations and complementary analytical methods, we uncover a first-order transition from a homogeneous or…
We study a model for the depinning and driven steady state phases of a solid tuned across a polymorphic phase transition between ground states of triangular and square symmetry. These include pinned states which may have dominantly…
Common substitutional isovalent semiconductor alloys usually form disordered metastable phases with positive excess formation enthalpies ({\Delta}H). In contrast, monolayer alloys of transition metal dichalcogenides (TMDs) MX2 (M = Mo, W; X…
Artificial intelligence (AI) has emerged as a tool for discovering and optimizing novel battery materials. However, the adoption of AI in battery cathode representation and discovery is still limited due to the complexity of optimizing…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
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…
We find an order-disorder transition from crystals to disordered crystals for static packings of frictionless spheres. While the geometric indicators are mostly blind to the transition, disordered crystals already exhibit properties apart…
The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
Magnetic ordering in the geometrically frustrated magnetic oxide spinels MgCr_2O_4 and ZnCr_2O_4 is accompanied by a structural change that helps relieve the frustration. Analysis of high-resolution synchrotron X-ray scattering reveals that…
Cooperative Jahn-Teller ordering is well-known to drive the cubic $Fd\overline{3}m$ to tetragonal $I$4$_1$/$amd$ structural distortion in Mn$_3$O$_4$ at 1170 $^{\circ}$C. Further structural distortion occurs in Mn$_3$O$_4$ upon magnetic…
Spinel lithium manganese oxide (LixMn2O4) is used as an active material in battery cathodes. It is a relatively inexpensive and environmentally friendly material, but suffers from capacity fade during use. The capacity losses are generally…