arXiv subjects

D. J. Singh

Publications and source records attributed to D. J. Singh.

At least 127 records · Page 7Linked to original sources

arXiv2003

Weighted Density Approximation Description of Insulating YH$_3$ and LaH$_3$

Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density functional framework a substantial insulating gap can be obtained while at the same time retaining structural properties in accord with experimental data. Our WDA band structures agree with those of $GW$ approximation very well, but the calculated band gaps are still 1.0-2.0 eV smaller than experimental findings.

cond-mat↗

arXiv2003

Quantum Critical Behavior and Possible Triplet Superconductivity in Electron Doped CoO2 Sheets

Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without accounting for the structural changes associated with hydration. At the local spin density approximation level, a weak itinerant ferromagnetic state is predicted for all doping levels in the range $x=0.3$ to $x=0.7$, with competing but weaker itinerant antiferromagnetic solutions. The Fermi surface, as expected, consists of simple rounded hexagonal cylinders, with additional small pockets depending on the $c$ lattice parameter. Comparison with experiment implies substantial magnetic quantum fluctuations. Based on the Fermi surface size and the ferromagnetic tendency of this material,it is speculated that a triplet superconducting state analogous to that in Sr$_2$RuO$_4$ may exist here.

cond-mat.supr-con↗

arXiv2002

Measurements of Spin Polarization of Epitaxial SrRuO3 Thin Films

We have measured the transport spin-polarization of epitaxial thin films of the conductive ferromagnetic oxide, SrRuO3, using Point Contact Andreev Reflection Spectroscopy (PCAR). In spite of the fact that spin-up and spin-down electronic densities of states at the Fermi level for SrRuO3 calculated from band structure theory are practically the same, the experimental transport spin polarization for these films was found to be about 50%. This result is a direct consequence of the Fermi velocity disparity between the majority and minority bands and is in good agreement with our theoretical estimates.

cond-mat.str-el↗

arXiv2002

Itinerant Ferromagnetism and Quantum Criticality in Sc$_3$In

The electronic structure and magnetic properties of hexagonal Sc$_3$In are calculated within density functional theory. We find that the Fermi energy lies in a region of flat Sc $d$ derived bands leading to a peak in the density of states and Stoner ferromagnetism. The calculated local spin density and generalized gradient approximation spin magnetizations are both enhanced with respect to experiment, which is an indication of significant quantum critical fluctuations, neglected in these approximations. We find, as expected, that the ferromagnetism is initially enhanced under pressure, meaning that the critical point cannot be reached with modest pressure. However, we find that the density of states peak around the Fermi energy and the calculated density functional magnetic properties are sensitive to the $c/a$ ratio, so that the quantum critical point may be reached under uniaxial strain.

cond-mat.str-el↗

arXiv2002

Thermoelectric power of MgB$_{2-x}$Be$_x$

We investigated thermoelectric power $S(T)$ of MgB$_{2-x}$Be$_{x}$ ($x=0$, 0.2, 0.3, 0.4, and 0.6). $S(T)$ decreases systematically with $x$, suggesting that the hole density increases. Our band calculation shows that the increase occurs in the $σ$-band. With the hole-doping, $T_{c}$ decreases. Implication of this phenomenon is discussed within the BCS framework. While the Mott formula explains only the linear part of $S(T)$ at low temperature, incorporation of electron-phonon interaction enables us to explain $S(T)$ over wide temperature range including the anomalous behavior at high temperature.

cond-mat.supr-con↗

arXiv2001

Electronic structure of the pyrochlore metals Cd2Os2O7 and Cd2Re2O7

First principles density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are reported for pyrochlore Cd$_2$Os$_2$O$_7$ and Cd$_{2}$Re$_{2}$O$_7$. The transition metal $t_{2g}$ manifolds are found to be well separated in energy from the O $2p$ bands and from the higher lying $e_g$ and Cd derived bands. The active electronic structure in the $t_{2g}$ manifold near the Fermi energy, $E_F$ is found to be significantly modified by spin orbit interactions, which we include. Both materials show semi-metallic band structures, in which the $E_F$ lies in an pseudogap. The band structure of Cd$_2$Os$_2$O$_7$ near $E_F$ is dominated by very heavy hole and electron bands, though at $E_F$ the electron sections are lighter. Cd$_{2}$Re$_{2}$O$_7$ has heavy hole bands but moderate mass electron states. The results are discussed in terms of measured transport and thermodynamic properties of these compounds as well as the very different ground states of these two materials.

cond-mat↗

arXiv2001

Magnetism and Electronic Structure in ZnFe$_2$O$_4$ and MnFe$_2$O$_4$

Density functional calculations are used to study magnetic and electronic properties of the spinel ferrites, ZnFe$_2$O$_4$ and MnFe$_2$O$_4$. Correct magnetic orderings are obtained. ZnFe$_2$O$_4$ is predicted to be a small gap insulator in agreement with experiment. MnFe$_2$O$_4$ is found to be a low carrier density half-metal in the fully ordered state. However, strong effects on the electronic structure are found upon partial interchange of Fe and Mn atoms. This indicates that the insulating character may be due to Anderson localization associated with the intersite Mn-Fe disorder.

cond-mat↗

arXiv2001

Competition of Spin-Fluctuations and Phonons in Superconductivity of ZrZn2

It has been long suspected that spin fluctuations in the weak itinerant ferromagnet ZrZn2 may lead to a triplet superconductivity in this material. Here we point out another possibility, a spatially inhomogeneous singlet superconducting state (a Fulde-Ferrell-Larkin-Ovchinnikov state). We report detailed electronic structure calculations, as well as calculations of the zone center phonons and their coupling with electrons. We find that the exchange splitting is nonuniform and may allow for gap formation at some parts of the Fermi surface. We also find that there is substantial coupling of Zr rattling modes with electrons, which can, in principle, provide the necessary pairing in the s-channel.

cond-mat.supr-con↗

arXiv2001

Superconductivity and Electronic Structure of Perovskite MgCNi3

The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of states peak just below the Fermi energy, which leads to a moderate Stoner enhancement, placing MgCNi$_3$ in the range where spin fluctuations may noticeably affect transport, specific heat and superconductivity, providing a mechanism for reconciling various measures of the coupling $λ$. Strong electron phonon interactions are found for the octahedral rotation mode and may exist for other bond angle bending modes. The Fermi surface contains nearly cancelling hole and electron sheets that give unusual behavior of transport quantities particularly the thermopower. The results are discussed in relation to the superconductivity of MgCNi$_3$.

cond-mat.supr-con↗

arXiv2001

Surface electronic structure of Sr2RuO4

We have addressed the possibility of surface ferromagnetism in Sr2RuO4 by investigating its surface electronic states by angle-resolved photoemission spectroscopy (ARPES). By cleaving samples under different conditions and using various photon energies, we have isolated the surface from the bulk states. A comparison with band structure calculations indicates that the ARPES data are most readily explained by a nonmagnetic surface reconstruction.

cond-mat.supr-con↗

arXiv2001

Effects of C, Cu and Be substitutions in superconducting MgB2

Density functional calculations are used to investigate the effects of partial substitutional alloying of the B site in MgB2 with C and Be alone and combined with alloying of the Mg site with Cu. The effect of such substitutions on the electronic structure, electron phonon coupling and superconductivity are discussed. We find that Be substitution for B is unfavorable for superconductivity as it leads to a softer lattice and weaker electron-phonon couplings. Replacement of Mg by Cu leads to an increase in the stiffness and doping level at the same time, while the carrier concentration can be controlled by partial replacement of B by C. We estimate that with full replacement of Mg by Cu and fractional substitution of B by C, Tc values of 50K may be attainable.

cond-mat.supr-con↗

arXiv2001

Structural, Electronic, and Magnetic Properties of MnO

We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and correlation. We find the ground state to be of rhombohedrally distorted B1 structure with compression along the [111] direction, antiferromagnetic with type-II ordering, and insulating, consistent with experiment. We show that the distortion can be understood in terms of a Heisenberg model with distance dependent nearest-neighbor and next-nearest-neighbor couplings determined from first principles. Finally, we show that magnetic ordering can induce significant charge anisotropy, and give predictions for electric field gradients in the ground-state rhombohedrally distorted structure.

cond-mat↗

arXiv2000

Possible Coexistence of Rotational and Ferroelectric Lattice Distortions in Rhombohedral PZT

The competitions between ferroelectric and rotational instabilities in rhombohedral PZT near x = 0.5 are investigated using first principles density functional supercell calculations. As expected, we find a strong ferroelectric instability. However, we also find a substantial R-point rotational instability, close to but not as deep as the ferroelectric one. This is similar to the situation in pure PbZrO_3. These two instabilities are both strongly pressure dependent, but in opposite directions so that lattice compression of less than 1% is sufficient to change their ordering. Because of this, local stress fields due to B-site cation disorder may lead to coexistence of both types of instability are likely present in the alloy near the morphotropic phase boundary.

cond-mat.mtrl-sci↗

arXiv2000

The origin of high transport spin polarization in La$_{0.7}$Sr$_{0.3} $MnO$_{3}$: direct evidence for minority spin states

Using the point contact Andreev reflection technique, we have carried out a systematic study of the spin polarization in the colossal magnetoresistive manganite, La$_{0.7}$Sr$_{0.3}$MnO$_{3}$} (LSMO). Surprisingly, we observed a significant increase in the current spin polarization with the residual resistivity. This counterintuitive trend can be understood as a transition from ballistic to diffusive transport in the contact. Our results strongly suggest that LSMO does have minority spin states at the Fermi level. However, since its current spin polarization is much higher than that of the density of states, this material can mimic the behavior of a true half-metal in transport experiments. Based on our results we call this material a {\it transport} half-metal.

cond-mat.mtrl-sci↗

arXiv2000

Electronic Structure and Fermiology of Sr$_3$Ru$_2$O$_7$

The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O $p$ orbitals. The $yz$ and $xz$ bands, which are largely responsible for the nesting related antiferromagnetic spin fluctuations in Sr$_{2}$RuO$_{4}$ split pairwise into even and odd combinations due to the interlayer coupling reducing the strength of the nesting. The $xy$ bands show much less interplanar coupling as expected, and also less $c$-axis dispersion, so that the barrel like sections are largely intact compared to the single layer material. The zone folding due to orthorhombicity yields small cylindrical lens shaped Fermi surfaces centered at the midpoints of the former tetragonal $Γ-X$ lines. Fixed spin moment calculations indicate that tetragonal Sr$_{3}$Ru$_{2}$O$_{7}$ is borderline ferromagnetic but that orthorhombicity favors magnetism via a substantial magnetoelastic coupling. These results are related to experimental observations particularly in regard to magnetic properties.

cond-mat.supr-con↗

arXiv2000

Lattice dynamics and reduced thermal conductivity of filled skutterudites

The great reduction in thermal conductivity of skutterudites upon filling the ``void'' sites with Rare Earth (RE) ions is key to their favorable thermoelectric properties but remains to be understood. Using lattice dynamic models based on first principles calculations, we address the most popular microscopic mechanism, reduction via rattling ions. The model withstands inelastic neutron scattering and specific heat measurements, and refutes hypotheses of an anharmonic RE potential and of two distinct localized RE vibrations of disparate frequencies. It does indicate a strong hybridization between bare La vibrations and certain Sb-like phonon branches, suggesting anharmonic scattering by harmonic RE motions as an important mechanism for suppression of heat conductivity.

cond-mat.mtrl-sci↗

arXiv1999

Tight-binding Hamiltonians for Sr filled ruthenates: application to the gap anisotropy and Hall coefficient in Sr2RuO4

Accurate orthogonal tight-binding Hamiltonians are constructed for ferromagnetic SrRuO$_3$ and the layered perovskite superconductor, Sr$_2$RuO$_4$ by fitting to all-electron full-potential local density band structures obtained by the linearized augmented planewave method. These Hamiltonians allow the band structure to be computed on very fine meshes in the Brillouin zone at low cost, and additionally have analytic band velocities, while retaining the accuracy of the full-potential electronic structure calculations. This greatly facilitates calculation of transport and superconducting parameters related to the fermiology. These features are exploited to calculate the Hall coefficient and vortex lattice geometry for Sr$_2$RuO$_4$ with fine integration meshes. We find the lower limit for the interband order parameter anisotropy to be compatible with the observed square geometry. We also find that the sign reversal of the Hall coefficient can be explained in a conventional way if the bands are shifted by a few mRy so as to match the experimental de Haas-van Alphen areas exactly, {\it and} the temperature dependence of the relaxation time is strongly dependent on the band character.

cond-mat.mtrl-sci↗

arXiv1999

Electronic Structure and Heavy Fermion Behavior in LiV_2O_4

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that the electronic structure near the Fermi energy consists of a manifold of 12 bands derived from V $t_{2g}$ states, weakly hybridized with O p states. While the total width of this active manifold is approximately 2 eV, it may be roughly decomposed into two groups: high velocity bands and flatter bands, although these mix in density functional calculations. The flat bands, which are the more atomic-like lead to a high density of states and magnetic instability of local moment character. The value of the on-site exchange energy is sensitive to the exact exchange correlation parameterization used in the calculations, but is much larger than the interaction between neighboring spins, reflecting the weak coupling of the magnetic system with the high velocity bands. A scenario for the observed heavy fermion behavior is discussed in which conduction electrons in the dispersive bands are weakly scattered by local moments associated with strongly correlated electrons in the heavy bands.This is analogous to that in conventional Kondo type heavy fermions, but is unusual in that both the local moments and conduction electrons come from the same d-manifold.

cond-mat.str-el↗