Related papers: First Principles Phase Diagram Calculation for the…
Twelve years ago, Haldane formulated his famous conjecture for 1-d antiferromagnetic quantum spin chains. In the context of the 2-d O(3) model with a \theta term, it predicts a phase transition at \theta = \pi, which has not yet been…
Topological phases have attracted much interest in recent years. While there are a number of three-dimensional materials exhibiting topological properties, there are relatively few two-dimensional examples aside from the well-known quantum…
Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…
Layered van der Waals transition metal dichalcogenides (TMDCs), generally composed of three atomic X-M-X planes in each layer (M = transition metal, X = chalcogen), provide versatile platforms for exploring diverse quantum phenomena. In…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact…
We calculate the $\theta$ dependence in a cousin of QCD, where the vacuum structure can be analyzed exactly. The theory is $\mathcal{N}=2$ $SU(2)$ gauge theory with $N_F=0,1,2,3$ flavors of fundamentals, explicitly broken to $\mathcal{N}=1$…
The non-Hermitian extension of quasicrystals (QC) are highly tunable system for exploring novel material phases. While extended-localized phase transitions have been observed in one dimension, quantum phase transition in higher dimensions…
The steady states of the two-species (positive and negative particles) asymmetric exclusion model of Evans, Foster, Godreche and Mukamel are studied using Monte Carlo simulations. We show that mean-field theory does not give the correct…
The majority of magnetoelectric crystals show complex temperature-magnetic field or temperature-pressure phase diagrams with alternating antiferromagnetic incommensurate, magnetoelectric, and commensurate phases. Such phase diagrams occur…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
First-order phase transitions, characterized by a discontinuous change in the order parameter, are intriguing phenomena in condensed matter physics. However, the underlying, material-specific, microscopic mechanisms often remain unclear.…
Novel materials with nontrivial electronic and photonic band topology are crucial for realizing novel devices with low power consumption and heat dissipation, and quantum computing free of decoherence. Here using first-principles approach,…
We revisit the phase structure and thermodynamics of QCD in the low temperature and high density region, where a strong, first-order phase transition is expected beyond the critical end point. By solving the quark gap equation in the…
Thermodynamic properties and structural aspects of the non-stoichiometric w\"ustite Fe 1-z O, and its modifications-the so-called pseudo-phases-as functions of composition z and equilibrium temperature are reviewed from 1960 to present (159…
The temperature phase transition in the $N$-component scalar field theory with spontaneous symmetry breaking is investigated using the method combining the second Legendre transform and with the consideration of gap equations in the extrema…
We study pressure-induced structural evolution of vanadium diselenide (VSe2), a 1T polymorphic member of the transition metal di-chalcogenide (TMD) family using synchrotron-based powder X-ray diffraction (PXRD) and first-principles density…
Energies of np (n=6-9), ns (n=7-9), nd (n=6-8), and nf (n=5-6) states in Tl I and Pb II are obtained using relativistic many-body perturbation theory. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…