Related papers: Electronic structure of Gd pnictides
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
Lanthanide (Ln) based systems in the ZrSiS-type nodal-line semimetals have been subjects of research investigations as grounds for studying the interplay of topology with possible magnetic ordering and electronic correlations that may…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
We calculated the critical temperature in the framework of s+-+d-wave multiband Eliashberg theory. We have solved these equations numerically to see at what values of the input parameters there is a solution with a non-zero critical…
We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures,…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
When magnetic moments are subject to competing or frustrated interactions, continuous degeneracies that are not protected by any symmetry of the parent Hamiltonian can emerge at the classical (mean-field) level. Such "accidental"…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
We present single-particle and thermodynamic properties of the half-filled single-band Hubbard model in 2D calculated in the self-consistent fluctuation exchange approximation. The low-energy excitations at moderate temperatures and small…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
The electronic structure and magnetism of chromia (corundum-type Cr2O3) are studied using full-potential first-principles calculations. The electronic correlations are included within the LSDA+U method. The energies of different magnetic…
The two dimensional Hubbard model with a single spin-up electron interacting with a finite density of spin-down electrons is studied using the quantum Monte Carlotechnique, a new conjugate gradient method for the evaluation of the Edwards…
Correlated band theory implemented as a combination of density functional theory with exact diagonalization [DFT+U(ED)] of the Anderson impurity term with Coulomb repulsion $U$ in the open 14-orbital $5f$ shell is applied to UTe$_2$. The…
The magnetic properties of the diluted magnetic semiconductors (DMS) (Ga, Mn)As and (Ga, Mn)N are investigated by means of an effective Heisenberg model, whose exchange parameters are obtained from first-principle calculations. The…
The spectra of the t-U and t-t'-U Hubbard models are investigated in the one-loop approximation for different values of the electron filling. It is shown that the four-band structure which is inherent in the case of half-filling and low…
The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…
The self-energy, spectral functions and susceptibilities of 2D systems with strong ferromagnetic fluctuations are considered within the quasistatic approach. The self-energy at low temperatures T has a non-Fermi liquid form in the energy…
In the framework of the diagrammatic method with self-consistent field, the maximum on the temperature dependence of the susceptibility of a weakly doped narrow-band Hubbard magnet below the Curie temperature $T_{\rm C}$ is predicted. By…