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We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
Quantum fluctuations and related phase transitions are of current interest from the viewpoint of fundamental physics and technological applications. Quantum phase implies a region where the quantum fluctuations of energy scale $\hbar\omega$…
\begin{abstract} We have studied magnetic properties of water-quenched 5 wt.% (Fe, Ti) particle-doped MgB$_2$ comparing with that of air-cooled one. Generally, grain refinement is achieved by increasing cooling rate, which implies an…
Grain growth competition during directional solidification of a polycrystal with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field modeling, exploring the effect of the temperature gradient G on the resulting grain…
Recent experimental advances in atomically thin transition metal dichalcogenide (TMD) metals have unveiled a range of interesting phenomena including the coexistence of charge-density-wave (CDW) order and superconductivity down to the…
Locally noncentrosymmetric heavy-fermion compounds may produce long-sought correlated quantum phases, such as spin-triplet superconductivity with non-Abelian quasiparticles, but identifying the right candidate systems is challenging. Here,…
Correlated electron materials with molecular orbital states extending over transition metal clusters can host multiferroicity, spin frustration, and unconventional insulating phases. However, the fundamental criteria that govern cluster…
The twist-grain-boundary (TGB) phases, characterized by a periodic, helical arrangement of blocks made of polar smectic phases, SmAF and SmCF, have been discovered. They have been observed for rod-like molecules with a strong longitudinal…
Magnetism is a prototypical phenomenon of quantum collective state, and has found ubiquitous applications in semiconductor technologies such as dynamic random access memory (DRAM). In conventional materials, it typically arises from the…
Chalcogenides-rich transition metal compounds host a rich landscape of emergent quantum phenomena that are intimately governed by their quasi-one-dimensional chemical-bonding frameworks and their response to external perturbations such as…
Electrically tunable optical devices present diverse functionalities for manipulating electromagnetic waves by leveraging elements capable of reversibly switching between different optical states. This adaptability in adjusting their…
Spherical confinement can act either stabilizing or destabilizing on the collapsed state of a semi-flexible polymer. General free-energy arguments suggest that the order of the unconstrained collapse transition is the distinguishing factor:…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
Time crystals are quantum many-body systems which, due to interactions between particles, are able to spontaneously self-organize their motion in a periodic way in time by analogy with the formation of crystalline structures in space in…
Driving quantum phase transitions in the 3D topological insulators offers pathways to tuning the topological states and their properties. We use DFT-based calculations to systematically investigate topological phase transitions in…
Low-dimensional materials have emerged as promising hosts for quantum emitters, whose emission typically arises from either strain-induced band bending or defect-induced two-level systems. Among these materials, transition metal…
Non-invasive local probes are needed to characterize bulk defects in binary and ternary chalcogenides. These defects contribute to the non-ideal behavior of topological insulators. We have studied bulk electronic properties via $^{125}$Te…
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…
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…