Related papers: Structural, electronic, and thermodynamic properti…
The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+$U$ formalism. The importance of…
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+$U$ functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals.…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
The structural, electronic, and magnetic properties of bulk GdCu (CsCl-type) are investigated using spin density functional theory, where highly localized $4f$ orbitals are treated within LDA+$U$ and GGA+$U$ methods. The calculated magnetic…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
We studied the electronic structure of $\beta$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in…
The electronic structures of the actinide elements U, Np, Pu, Am, Cm and Bk are investigated within the self-interaction corrected local spin density approximation. This method allows to describe a dual character of the 5f electrons, some…
Thermodynamic properties of an ultracold Fermi gas in a harmonic trap are calculated within a local density approximation, using a conserving many-body formalism for the BCS to BEC crossover problem, which has been developed by Haussmann et…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
The electronic structures of the localized $5f$ systems UTSn (T=Ni, Pd) have been investigated using photoemission spectroscopy (PES). The extracted U $5f$ PES spectra of UTSn (T=Ni, Pd) exhibit a broad peak centered at $\sim 0.3$ eV below…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…
We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex $4f$ and $5f$ systems. We perform calculations of praseodymium…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
The thermodynamic properties of the unitary Fermi gas (UFG) have recently been measured to unprecedented accuracy at the MIT. In particular, these measurements provide an improved understanding of the regime below T/eF ~ 0.20, where a…
The electronic structure and thermopower ($\alpha$) behavior of LaFeO$_{3}$ compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…