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David J. Singh

Jilin University

ORCID: 0000-0001-7750-1485

Publishes on Advanced Thermoelectric Materials and Devices, Rare-earth and actinide compounds, Magnetic and transport properties of perovskites and related materials. 1k papers and 73.7k citations.

1kPublications
73.7kTotal Citations

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Top publicationsby citations

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
John P. Perdew, J. A. Chevary, S. H. Vosko et al.|Physical review. B, Condensed matter|1992
Cited by 22k

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansion for the exchange-correlation hole. We have found that this density functional performs well in numerical tests for a variety of systems: (1) Total energies of 30 atoms are highly accurate. (2) Ionization energies and electron affinities are improved in a statistical sense, although significant interconfigurational and interterm errors remain. (3) Accurate atomization energies are found for seven hydrocarbon molecules, with a rms error per bond of 0.1 eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for the Hartree-Fock approximation. (4) For atoms and molecules, there is a cancellation of error between density functionals for exchange and correlation, which is most striking whenever the Hartree-Fock result is furthest from experiment. (5) The surprising LSD underestimation of the lattice constants of Li and Na by 3--4 % is corrected, and the magnetic ground state of solid Fe is restored. (6) The work function, surface energy (neglecting the long-range contribution), and curvature energy of a metallic surface are all slightly reduced in comparison with LSD. Taking account of the positive long-range contribution, we find surface and curvature energies in good agreement with experimental or exact values. Finally, a way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects.

Unconventional Superconductivity with a Sign Reversal in the Order Parameter of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>LaFeAsO</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">F</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:math>
I. I. Mazin, David J. Singh, M. D. Johannes et al.|Physical Review Letters|2008
Cited by 2.5kOpen Access

We argue that the newly discovered superconductivity in a nearly magnetic, Fe-based layered compound is unconventional and mediated by antiferromagnetic spin fluctuations, though different from the usual superexchange and specific to this compound. This resulting state is an example of extended s-wave pairing with a sign reversal of the order parameter between different Fermi surface sheets. The main role of doping in this scenario is to lower the density of states and suppress the pair-breaking ferromagnetic fluctuations.