Related papers: Tuning MgB_2(0001) surface states
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Closed generic quantum many-body systems may fail to thermalize under certain conditions even after long times, a phenomenon called many-body localization (MBL). Numerous studies support the stability of the MBL phase in strongly disordered…
Magneto-transport measurements have been carried out on Bi2-xSbxSe3 (x = 0, 0.05, 0.1, 0.3, 0.5) single crystals at 4.2 K temperature in the magnetic field range of -15 T to 15 T. Shubnikov-de Haas (SdH) oscillations of 2D nature were…
We investigate clean mutilayered structures of the SFS and SFSFS type, (where the S layer is intrinsically superconducting and the F layer is ferromagnetic) through numerical solution of the self-consistent Bogoliubov-de Gennes equations…
In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with…
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…
Resonant scattering at the atomic absorbates in graphene was investigated recently in relation with the transport and gap opening problems. Attaching an impurity atom to graphene is believed to lead to the creation of unusual zero energy…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
Correlated two-dimensional (2D) layers, like 1T-phases of TaS2, TaSe2 and NbSe2, exhibit rich tunability through varying interlayer couplings, which promotes the understanding of electron-correlation in the 2D limit. However, the coupling…
Landau quantization associated with the quantized cyclotron motion of electrons under magnetic field provides the effective way to investigate topologically protected quantum states with entangled degrees of freedom and multiple quantum…
In present study, we report an inter-comparison of various physical and electronic properties of MgB2 and AlB2. Interestingly, the sign of S(T) is +ve for MgB2 the same is -ve for AlB2. This is consistent our band structure plots. We fitted…
The interplay between the surface and domain wall phenomena in multiferroic LaxBi1-xFeO3 in the vicinity of morphotropic phase transition is explored on the atomic level. Scanning Transmission Electron Microscopy (STEM) has enabled mapping…
We consider classical lattice models describing first-order phase transitions, and study the finite-size scaling of the magnetization and susceptibility. In order to model the effects of an actual surface in systems like small magnetic…
Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…
In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
We report layer-Korringa-Kohn-Rostocker calculations for bulk and surface states as well as the corresponding angle resolved photoemission (ARPES) intensities of MgB2. Our theoretical results reproduce very well the recent ARPES data by…
We present an extension to the two-dimensional functional renormalization group to efficiently treat interactions on the surface or at interfaces of three-dimensional systems. As an application, we consider a semi-infinite stack of…