Related papers: Electronic correlations at the alpha-gamma structu…
We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
We study the influence of misalignment of the ferromagnetic exchange field on the equilibrium properties of hybrid structures, composed of superconducting (S) and ferromagnetic (F) parts. In particular, we study numerically the…
We present a theory of the metal-insulator transition in a disordered two-dimensional electron gas. A quantum critical point, separating the metallic phase which is stabilized by electronic interactions, from the insulating phase where…
The interpretation of the magnetic phase diagrams of strongly correlated electron systems remains controversial. In particular, the physics of quantum phase transitions, which occur at zero temperature, is still enigmatic. Heavy-fermion…
Magnetic correlations near the magneto-structural phase transition in the bilayer iron pnictide parent compound, BaFe$_2$As$_2$, are measured. In close proximity to the antiferromagnetic phase transition in BaFe$_2$As$_2$, a crossover to…
We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound…
We study paramagnetic - ferromagnetic transition due to exchange interaction between classical localized magnetic moments and conduction electrons. By solving the Dynamical Mean Field Approximation equations we find explicit formula for the…
The temperature dependence of conductivity $\sigma (T)$ of a two-dimensional electron system in silicon has been studied in parallel magnetic fields B. At B=0, the system displays a metal-insulator transition at a critical electron density…
We present an ab initio quantum theory of the finite temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods, successfully describes the…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
When a magnetic field confines the carriers of a Fermi sea to their lowest Landau level, electron-electron interactions are expected to play a significant role in determining the electronic ground state. Graphite is known to host a sequence…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
The structure factor and correlation energy of a quantum wire of thickness $b\ll a_B$ are studied in random phase approximation and for the less investigated region $r_s<1$. Using the single-loop approximation, analytical expressions of the…
We analyze the mathematical structure of equations for temperature Tc of the superconductivity transition in a gas of interacting Fermi particles or at the phonon-mediated pairing in a metal in case of non-adiabatic conditions, i. e., when…
The coexistence of different ferroelectric phases enables the tunability of the macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model to predict the…
So far, the efficiency of thermoelectric energy conversion remains low compared to traditional technologies, such as coal or nuclear. This low efficiency can be explained by connecting the thermoelastic properties of the electronic working…
We study numerically a two-dimensional random-bond Ising model where frustration can be tuned by varying the fraction $a$ of antiferromagnetic coupling constants. At low temperatures the model exhibits a phase with ferromagnetic order for…
The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state…