Related papers: Terbium under High Pressure: First-Principles Dyna…
Through advanced experimental techniques on CrI$_{3}$ single crystals, we derive a previously not discussed pressure-temperature phase diagram. We find that $T_{c}$ increases to $\sim$ 66\,K with pressure up to $\sim$ 3\,GPa followed by a…
Metal-insulator transitions driven by magnetic fields have been extensively studied in 2D, but a 3D theory is still lacking. Motivated by recent experiments, we develop a scaling theory for the metal-insulator transitions in the…
We analyze an effective model on a square lattice with two types of forward scattering interactions, which, respectively, drive ferromagnetism (FM) and electronic nematic order via a d-wave Pomeranchuk instability (dPI). The FM and dPI in…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
Based on the variational field theory framework, we extend our previous mean-field formalism, taking into account the electrostatic correlations of the ions. We employ a general covariant approach and derive a total stress tensor that…
A systematic study of the effect of magnetic field (h) on Hubbard model has been carried out at half filling within dynamical mean field theory. In agreement with previous studies, we find a zero temperature itinerant metamagnetic…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Direct-current resistivity is a key probe for the physical properties of materials. In metals, Fermi-liquid (FL) theory serves as the basis for understanding transport. A $T^2$ behavior of the resistivity is often taken as a signature of FL…
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 paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
A heavy-fermion paramagnet UTe$_2$ has been a strong candidate for a spin-triplet superconductor. Experiments on UTe$_2$ under pressure have been vigorously conducted, and rich phase diagrams have been suggested. Multiple superconducting…
Exact ground states of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or…
We apply Dynamical Mean-Field Theory to strongly interacting fermions in an inhomogeneous environment. With the help of this Real-Space Dynamical Mean-Field Theory (R-DMFT) we investigate antiferromagnetic states of repulsively interacting…
We study the temperature-magnetic field T-B phase diagrams of heavy fermion (HF) metals, and show that at sufficiently high temperatures outside the ordered phase the crossover temperature T*(B), regarded as the energy scale, follows a…
Using the Hubbard Hamiltonian for transition metal-3d and oxygen-2p states with perovskite geometry, we present a dynamical mean field theory which becomes exactin the limit of large coordination numbers or equivalently large spatial…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…