Related papers: Zero-temperature generalized phase diagram of the …
We propose a $d-$dimensional interacting Majorana fermion model with quenched disorder, which gives us a continuous quantum phase transition between a diffusive thermal metal phase with a finite entropy density to an insulator phase with…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
A phase diagram for a 2D metal with variable carrier density has been derived. It consists of a normal phase, where the order parameter is absent; a so-called ``abnormal normal'' phase where this parameter is also absent but the mean number…
Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…
We study the three-dimensional generalized six-state clock model at values of the energy parameters, at which the system is considered to have the same behavior as the stacked triangular antiferromagnetic Ising model and the three-state…
For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
We consider a variety of nearest-neighbor spin models defined on the d-dimensional hypercubic lattice Z^d. Our essential assumption is that these models satisfy the condition of reflection positivity. We prove that whenever the associated…
In the paper a possibility of metallic ferromagnetic state realization in a generalized Hubbard model with more complete accounting of electron-electron interactions, in particular, the correlated hopping and exchange interaction integrals…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
We have constructed a general theory describing the topological quantum phase transitions in 3D systems with broken inversion symmetry. While the consideration of the system's codimension generally predicts the appearance of a stable…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
Phase diagram of solid solutions of antiferroelectric and ferroelectric materials like PbZr$_{1-x}$Ti$_x$O$_3$ (PZT), Rb$_x$(NH$_4$)$_{1-x}$H$_2$PO$% _4$ (RADP) is calculated at the region $x\leq 0.1$. Antiferroelectric and ferroelectric…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
With combined hopping parameter and strong coupling expansions, we calculate a dimensionally reduced Polyakov-loop effective theory valid for heavy quarks at nonzero temperature and arbitrary chemical potential. We numerically compute the…
Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit…