Related papers: Zero-temperature generalized phase diagram of the …
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…
The low temperature behaviour of the four-state chiral clock ($CC_4$) model is reexamined using a systematic low temperature series expansion of the free energy. Previously obtained results for the low temperature phases are corrected and…
The transition metal dichalcogenide $1T$-TiSe$_2$ is a quasi-two-dimensional layered material with a phase transition towards a commensurate charge density wave (CDW) at a critical temperature T$_{c}\approx 200$K. The relationship between…
The critical behavior of the order-disorder phase transition in the buckled dimer structure of the Si(001) surface is investigated both theoretically by means of first-principles calculations and experimentally by spot profile analysis…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
We present a comprehensive study of the electronic transitions in neutral cadmium (Cd I) with a focus on forbidden transitions, motivated by recent advances in laser technology and the growing relevance of cadmium in quantum gas research,…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
We derive universal constraints on $(1+1)d$ rational conformal field theories (CFTs) that can arise as transitions between topological theories protected by a global symmetry. The deformation away from criticality to the trivially gapped…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
The thermodynamics of QCD with sufficiently heavy dynamical quarks can be described by a three-dimensional Polyakov loop effective theory, obtained after a truncated character and hopping expansion. We investigate the resulting phase…
We study an effective theory for QCD at finite temperature and density which contains the leading center symmetric and center symmetry breaking terms. The effective theory is studied in a flux representation where the complex phase problem…
A free energy functional for a crystal proposed by Singh and Singh (Europhysics Letters \textbf{88}, 16005 (2009)) which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to…
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(C$_3$H$_3$N$_2$)$_2$: a porous (ZIF-4) and a dense, non-porous…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
We demonstrate the existence of a dynamical quantum phase transition (DQPT) in a dissipative collective-spin model that exhibits the boundary time crystal (BTC) phase. We initialize the system in the ground state of the Hamiltonian in…
The ferromagnetic (FM) transition temperature (Tc) of a two-band Double-Exchange (DE) model for colossal magnetoresistance (CMR) materials is studied using dynamical mean-field theory (DMFT), in wide ranges of coupling constants, hopping…
Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…
We report the results of a low-temperature (300K-15K) high-pressure (up to 22GPa) Raman study of the Verwey transition in magnetite (Fe3O4). We use additional Raman modes observed below the Verwey transition to determine how the transition…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…