Related papers: Electronic correlation, magnetic structure and mag…
Trilayer graphene allows systematic control of its electronic structure through stacking sequence and twist geometry, providing a versatile platform for correlated states. Here we report magnetotransport in alternating twisted trilayer…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Rhombohedral multilayer graphene, with its flat electronic bands and concentrated Berry curvature, is a promising material for the realization of correlated topological phases of matter. When aligned to an adjacent hexagonal boron nitride…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption…
Resulting from strong magnetic anisotropy two-dimensional ferromagnetism was recently shown to be stabilized in chromium triiodide, CrI$_3$, in the monolayer limit. While its properties remain largely unexplored, it provides a unique…
The pertinent need for microscopic understanding of magnetic exchange motivated us to go beyond the existing theories and develop a systematic method to quantify all possible mechanisms that contribute to magnetic exchange for an arbitrary…
The unusual transport properties of graphene are the direct consequence of a peculiar bandstructure near the Dirac point. We determine the shape of the pi bands and their characteristic splitting, and the transition from a pure 2D to…
The integration of diverse electronic phenomena, such as magnetism and nontrivial topology, into a single system is normally studied either by seeking materials that contain both ingredients, or by layered growth of contrasting materials.…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
Two-dimensional (2D) magnetic materials are promising candidates for spintronics and quantum technologies. One extensively studied example is the ferromagnetic (FM) CrI$_3$ monolayer with the honeycomb Cr$^{3+}$ ($t_{2g}^3$, $S$ = 3/2) spin…
We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…
We present a detailed study on the microscopic origin of magnetism in suspended and dielectrically embedded CrI$_3$ monolayer. To this end, we down-fold two distinct minimal generalized Hubbard models with different orbital basis sets from…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…