相关论文: Electronic structure of CrN: A comparison between …

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…

We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…

We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…

The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…

We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential…

Low dimensional magnetism has been powerfully boosted as a promising candidate for numerous applications. The stability of the long-range magnetic order is directly dependent on the electronic structure and the relative strength of the…

The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and…

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…

We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants, deforma- tion potentials and strain dependence of electron…

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…

We investigate the electronic structure of Chromium Nitride (CrN) across the first-order magneto-structural transition at T_N ~ 286 K. Resonant photoemission spectroscopy shows a gap in the 3d partial density of states at the Fermi level…

Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…

The electronic structure and magnetic properties of the 2H-NbS$_2$ compound intercalated by Cr, Mn and Fe, have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The calculations demonstrate easy plane…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…

The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ \mu_B$…

Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = Si, Ge) of the CeFeSi-type structure. The…

We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…