相关论文: On the reliability of linear band structure method…

A new method (NM) for filtering three-dimensional reconstructed densities is proposed. The algorithm is tested with simulated spectra and employed to study the electronic structure of the rare-earth compound LaB6. For this system, momentum…

In this set of three papers, we present the results of a combined study by density-functional (LDA) band theory (NMTO) and angle-resolved photoemission spectroscopy (ARPES) of lithium purple bronze, 2(Li$_{1x}$Mo$_{6}$O$_{17}$). This…

We present the formalism and demonstrate the use of the overlapping muffin-tin approximation (OMTA). This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron…

The band structures of 6H and 4H SiC calculated by means of the FP-LMTO method are used to determine the effective mass tensors for their conduction-band minima. The results are shown to be consistent with recent optically detected…

In this communication we have studied the electronic structure, magnetic and optical properties of bcc \fecr alloys in the ferromagnetic phase. We have used the augmented space recursion technique coupled with tight-binding linearized…

The electronic structure including energy bands, band weights, and local density of states (LDOS) of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite has been has been calculated. The full-potential local-orbital code…

With the aim to get an insight in the origin of differences in the earlier reported calculation results for KNbO3 and to test the recently proposed implementation of the FP-LMTO method by Methfessel and van Schilfgaarde, we perform a…

We present three-dimensional (3D) electron-positron momentum densities in Mg and Cd, reconstructed from 2D angular correlation of annihilation radiation data. By folding densities from the extended momentum space into the first Brillouin…

We measured the Fermi surface (FS), band dispersion and superconducting gap in LuNi2B2C using Angle Resolved Photoemission Spectroscopy. Experimental data were compared with the tight-binding version of the Linear Muffin-Tin Orbital (LMTO)…

We investigate one of the most common analytic continuation techniques in condensed matter physics, namely the Pad\'{e} approximant. Aspects concerning its implementation in the exact muffin-tin orbitals (EMTO) method are scrutinized with…

Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…

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…

We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…

A LMTO implementation of Aversa and Sipe's length-gauge formalism for calculating the full frequency dependent second-harmonic generation in the independent particle approximation is presented. It is applied to GaAs, GaP, 3C-SiC, c-BN and…

By using a relativistic linear augmented-plane-wave method, we clarify energy band structure and the Fermi surfaces of recently synthesized thorium compound ThRhIn$_5$. We find several cylindrical Fermi surface sheets, which are similar to…

We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…

A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…

We present a formulation of the so-called Fermi sea contribution to the conductivity tensor of spin-polarized random alloys within the fully relativistic tight-binding linear muffin-tin-orbital (TB-LMTO) method and the coherent potential…

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…

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…