Related papers: Supercell band calculations and correlation for hi…
The generic band structure of high-T$_C$ copper oxides is simulated by the nearly free-electron model (NFE) in two dimensions (2-D) with parameters from band calculations. Interaction between phonons and spin waves will cause potential…
The mechanism of spin-phonon coupling in high-T$_C$ copper oxides is explored from band calculations on La$_{(2-x)}$Sr$_x$CuO$_4$ and HgBa$_2$CuO$_4$ systems. The LMTO band calculations, based on the local density approximation, are made…
The mechanism of spin-phonon coupling (SPC) and possible consequencies for the properties of high-$T_C$ copper oxides are presented. The results are based on ab-initio LMTO band calculations and a nearly free-electron (NFE) model of the…
An understanding of spin excitations in cuprates is essential since the mechanism of high-T$_C$ superconductivity might be linked to spin fluctuations. Band calculations for long "1-dimensional" unit cells of La$_2$CuO$_4$ show that the…
Results from different sets of band calculations for undoped and doped HgBa$_2$CuO$_4$ show that small changes in localization can lead to very different ground states. The normal LDA results are compared with 'modified' LDA results, in…
Previous theoretical studies on superconductivity were focused on the static states and adiabatic processes. Quantum mechanics simulations of time-dependent processes in superconductors were rarely performed previously. Here we use…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
Recent progress in the microscopic description of rotational properties within covariant density functional theory (CDFT) is presented. It is shown that it provides an accurate description of rotational bands both in the paired regime at…
An investigation of possibilities for superconductivity mediated by spin fluctuations in some elementary metals is motivated by the recent discovery of superconductivity in the hcp high-pressure phase of iron. The electronic structure, the…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
High purity iron, which transforms into the hcp phase under pressure, has recently been reported to be superconducing in the pressure range 150-300 kBar [shim]. The electronic structure and the electron-phonon coupling ($\lambda_{ph}$) are…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…
Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…
The structure of the joint phase diagram demonstrating high-$T_c$ superconductivity of copper oxides is studied on the basis of the theory of interaction-induced flat bands. Prerequisites of an associated topological rearrangement of the…
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…
Superconductivity and ferromagnetism are generally competing ground states in $d$-electron systems, making their interplay of fundamental interest. We report a comprehensive study of high-quality single- and polycrystalline V$_2$Ga$_5$, a…