Search results for "electronic band structure"
showing 10 items of 206 documents
Metal–Metal Distances, Electron Counts, and Superconducting TC's in AM2B2C
2001
Abstract We present first principles band structure calculations on representative boron carbides belonging to the class of superconducting compounds with the general formula AM 2 B 2 C with A =Lu, La, or Th and M =Ni or Pd. The compounds are analyzed within the framework of the so-called van Hove scenario, where superconductivity is linked to certain kinds of instabilities in the band structure. We attempt to determine why the addition of the extra electron on replacing the rare earth with Th does not make a significant difference to the superconducting properties, and why the compound LaNi 2 B 2 C is not superconducting.
Giant negative magnetoresistance in GdI2
2000
Abstract GdI 2 is a layered d 1 compound which is isostructural with and nominally isoelectronic to the superconductors 2H–TaS 2 and 2H–NbSe 2 . GdI 2 orders ferromagnetically at 276(2) K and displays large negative magnetoresistance ∼70% at 7 T close to room temperature. At 10 K the saturation magnetization is 7.33(5) μ B in good agreement with the value predicted from spin polarized band structure calculations.
Giant Negative Magnetoresistance in GdI2: Prediction and Realization
1999
The electronic structure of the layered d1 compound GdI2 has been examined systematically in view of its relation to other layered d1 systems including superconducting and isostructural 2H-TaS2 and 2H-NbSe2. A van Hove type instability is evident in suitable representations of the Fermi surface. The presence of the half-filled and magnetic 4f level should preclude the possibility of superconductivity. Instead GdI2 orders ferromagnetically at 290(5) K and displays large negative magnetoresistance ≈70% at 7 T close to room temperature. This finding provides support to the idea that materials can be searched rationally for interesting properties through high level electronic structure calculat…
Proximity Effects on the Charge Density Wave Order and Superconductivity in Single-Layer NbSe2
2021
Collective electronic states such as the charge density wave (CDW) order and superconductivity (SC) respond sensitively to external perturbations. Such sensitivity is dramatically enhanced in two dimensions (2D), where 2D materials hosting such electronic states are largely exposed to the environment. In this regard, the ineludible presence of supporting substrates triggers various proximity effects on 2D materials that may ultimately compromise the stability and properties of the electronic ground state. In this work, we investigate the impact of proximity effects on the CDW and superconducting states in single-layer (SL) NbSe2 on four substrates of diverse nature, namely, bilayer graphene…
Effect of pressure on superconductivity in NaAlSi
2012
The ternary superconductor NaAlSi, isostructural with LiFeAs, the ``111'' iron pnictide superconductor, is investigated under pressure. The structure remains stable up to 15 GPa. Resistivity and susceptibility measurements show an increase of ${T}_{c}$ up to 2 GPa, followed by a decrease until superconductivity disappears at 4.8 GPa. Band structure calculations show that pressure should have a negligible effect on the electronic structure and the Fermi surface and thus the disappearance of superconductivity under pressure must have a different origin. We compare the electronic structure of NaAlSi under pressure with that of nonsuperconducting isostructural NaAlGe.
The role of correlations in the high-pressure phase of FeSe
2011
This study addresses the structural and electronic properties of the NiAs- and MnP-type phases dominating in FeSe at high pressures. The analysis is performed using first-principle band structure calculations within the framework of the B3LYP hybrid exchange-correlation functional. Based on the volume-pressure relation deduced from the available experimental data, we optimize the form and internal coordinates of the unit cell, which agree reasonably well with experiment. In particular, the present calculations resolve the structural NiAs-MnP phase transition which occurs at about 10 GPa. Both structures are found to be semiconducting at low pressures and metallizing at about 80-90 GPa. Usin…
Spin–orbit coupling effects on the electronic properties of the pressure-induced superconductor CrAs
2019
We present the effects of spin-orbit coupling on the low-energy bands and Fermi surface of the recently discovered pressure-induced superconductor CrAs. We apply the L\"owdin down-folding procedure to a tight-binding hamiltonian that includes the intrinsic spin-orbit interaction, originating from the Cr 3d electrons as well as from As 4p ones. Our results indicate that As contributions have negligible effects, whereas the modifications to the band structure and the Fermi surface can be mainly ascribed to the Cr contribution. We show that the inclusion of the spin-orbit interaction allows for a selective removal of the band degeneracy due to the crystal symmetries, along specific high symmet…
Electronic Properties, Band Structure, and Fermi Surface Instabilities ofNi1+/Ni2+NickelateLa3Ni2O6, Isoelectronic with Superconducting Cuprates
2009
Electronic structure calculations were performed for the mixed-valent Ni(1+)/Ni(2+) nickelate La3Ni2O6, which exhibits electronic instabilities of the Fermi surface similar to that of the isostructural superconducting La2CaCu2O6 cuprate. La3Ni2O6 shows activated hopping, which fits to Mott's variable-range-hopping model with localized states near the Fermi level. However, a simple local spin density approximation calculation leads to a metallic ground state. The calculations including local density approximation+Hubbard U and hybrid functionals indicate a multiply degenerate magnetic ground state. For electron-doped La2ZrNi2O6, which is isoelectronic with La2CaCu2O6, an antiferromagnetic in…
Magnetic Lifshitz transition and its consequences in multi-band iron-based superconductors
2017
In this paper we address Lifshitz transition induced by applied external magnetic field in a case of iron-based superconductors, in which a difference between the Fermi level and the edges of the bands is relatively small. We introduce and investigate a two-band model with intra-band pairing in the relevant parameters regime to address a generic behaviour of a system with hole-like and electron-like bands in external magnetic field. Our results show that two Lifshitz transitions can develop in analysed systems and the first one occurs in the superconducting phase and takes place at approximately constant magnetic field. The chosen sets of the model parameters can describe characteristic ban…
The electronic and atomic structure of SrTiO3, BaTiO3, and PbTiO3(001) surfaces: Ab initio DFT/HF hybrid calculations
2005
In our first-principles study, the electronic properties of the (001) surfaces of three key perovskite crystals, namely SrTiO"3 (STO), BaTiO"3 (BTO), and PbTiO"3 (PTO), have been calculated by means of the density functional theory (DFT) using the exchange-correlation functional containing ''hybrid'' of the non-local Hartree-Fock (HF) exchange, DFT exchange, and Generalized Gradient Approximation (GGA) correlation functionals, commonly known as B3PW. Such a technique allows us to get the optical bulk band gap very close to experiment unlike previous calculations of perovskites. Special attention is paid to careful calculations of the surface rumpling and change of the distances between thre…