Related papers: Zero-temperature generalized phase diagram of the …
Lee-Yang and Fisher zeros are crucial for the study of phase transitions in the grand canonical and the canonical ensembles, respectively. However, these powerful methods do not cover the isothermal-isobaric ensemble (NPT ensemble), which…
We introduce a method to carry out zero-temperature calculations within density functional theory (DFT) but without relying on the Born-Oppenheimer (BO) approximation for the ionic motion. Our approach is based on the finite-temperature…
We investigate the thermal-driven charge density wave (CDW) transition of two cubic superconducting intermetallic systems Lu(Pt1-xPdx)2In and (Sr1-xCax)3Ir4Sn13 by means of x-ray diffraction technique. A detailed analysis of the CDW…
We report the pressure (p_max = 1.5 GPa) evolution of the crystal structure of the Weyl semimetal T_d-MoTe_2 by means of neutron diffraction experiments. We find that the fundamental non-centrosymmetric structure T_d is fully suppressed and…
The new approach to the microscopic description of the phase transitions starting from the only first principles was developed on an example of the transition normal metal-superconductor. This means mathematically, that the free energy is…
Using recent insights obtained in heavy fermion physics on the thermodynamic singularity structure associated with quantum phase transitions, we present here an experimental strategy to establish if the zero-temperature transition in the…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme…
We present a general, rigorous theory of Lee-Yang zeros for models with first-order phase transitions that admit convergent contour expansions. We derive formulas for the positions and the density of the zeros. In particular, we show that…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
The aim of this study is to clarify the physics which governs the transition from epsilon phase to zeta phase of solid oxygen observed experimentally at 96 GPa using density functional theory (DFT). The transition was predicted at 40 GPa…
We present a detailed description of a zero temperature phase transition between superconducting and diffusive metallic states in very thin wires due to a Cooper pair breaking mechanism. The dissipative critical theory contains current…
The zero temperature d - wave superconductor phase transition theory given in the case of T=0 for two - dimensional superconductors (I. Herbut, PRL {\bf 85}, 1532 (2000)) is generalized for finite temperatures. The Gaussian behavior of the…
We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…
Carbon, the fourth most abundant element in the Universe forms a metallic fluid with transient covalent bonds on melting. Its liquid-liquid phase transitions, intensely sought using simulations had been elusive. Here we use density…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
We explore quantum-thermodynamic effects in a phosphorous (P)-doped graphene monolayer subjected to biaxial tensile strain. Introducing substitutional P atoms in the graphene lattice generates a tunable spin magnetic moment controlled by…
We study metal-insulator transitions between Mott insulators and metals. The transition mechanism completely different from the original dynamical mean field theory (DMFT) emerges from a cluster extension of it. A consistent picture…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
D3 and D7-branes intersecting in 2+1 dimensions give rise at low energies to N=4 supersymmetric Yang-Mills theory coupled to defect fermions in the fundamental representation. This theory undergoes a BKT-type phase transition from a…