Related papers: Zero-temperature generalized phase diagram of the …
Resistance measurements on single crystals of CaK(Fe$_{1-x}$Mn$_x$)$_4$As$_4$ ($x$ = 0.024) were performed under hydrostatic pressure up to 5.15 GPa. The pressure dependence of the magnetic and superconducting transition temperatures and…
By extending the original Anderson singular gauge transformation for static vortices to two mutual flux-attaching singular gauge transformations for moving vortices, we derive an effective action describing the zero temperature quantum…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
We systematically investigate the ground state phase diagram and the finite temperature phase transitions for a Rydberg-dressed Fermi gas loaded in a bilayer optical lattice. When an effective finite-ranged attraction is induced, our…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
The analytical zero-temperature phase diagram of the double exchange model for classical background spins as a function of the carrier density and Hund's coupling in the entire range of these parameters is presented. By constructing a…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase transitions and associated critical phenomena. Here we…
In the Letter [J. Nucl. Mater. 444, 356 (2014)] and Comment [Phys Rev B 90, 157101 (2014)], Soderlind et al. argue that 1) DFT based on GGA already models U metal and U-Zr alloy accurately, and 2) DFT + U models them worse than DFT…
The topological theory of phase transitions was proposed on the basis of different arguments, the most important of which are: a direct evidence of the relation between topology and phase transitions for some exactly solvable models; an…
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
The study of gapless phases with categorical (or so-called non-invertible) symmetries is a formidable task, in particular in higher than two space-time dimensions. In this paper we build on previous works arXiv:2408.05266 and…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
A new type of disorder-driven electronic percolation transition is found for two-dimensional electron gas (2DEG), based on a quantum cellular automaton model. This transition is shown to be accompanied with a metal-insulator transition, as…