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- H. Rosner, A I Kitaigorodsky, Warren E. Pickett
- Physical review letters
- 2002

The layered lithium borocarbide LiBC, isovalent with and structurally similar to the superconductor MgB2, is an insulator due to the modulation within the hexagonal layers (BC vs B2). We show that hole doping of LiBC results in Fermi surfaces of B-C p sigma character that couple very strongly to B-C bond stretching modes, precisely the features that lead toâ€¦ (More)

We present a new approach to the evaluation of the on-site repulsion energy U for use in the LDA+U method of Anisimov and collaborators. Our objectives are to make the method more firmly based, to concentrate primarily on ground state properties rather than spectra, and to test the method in cases where only modest changes in orbital occupations areâ€¦ (More)

- Jun Ming An, Warren E. Pickett
- Physical review letters
- 2001

A series of calculations on MgB2 and related isoelectronic systems indicates that the layer of Mg2+ ions lowers the nonbonding B pi ( p(z)) bands relative to the bonding sigma ( sp(x)p(y)) bands compared to graphite, causing sigma-->pi charge transfer and sigma band doping of 0.13 holes/cell. Because of their two dimensionality the sigma bands contributeâ€¦ (More)

- S K Banerjee, Rajiv R. P. Singh, Victor Pardo, Warren E. Pickett
- Physical review letters
- 2009

We develop a tight-binding model description of semi-Dirac electronic spectra, with highly anisotropic dispersion around point Fermi surfaces, recently discovered in electronic structure calculations of VO2-TiO2 nanoheterostructures. We contrast their spectral properties with the well-known Dirac points on the honeycomb lattice relevant to graphene layersâ€¦ (More)

If history teaches us anything, it is that the next breakthrough in superconductivity will not be the result of surveying the history of past breakthroughs, as they have almost always been a matter of serendipity resulting from undirected exploration into new materials. Still, there is reason to reflect on recent advances, work toward higher Tc of even anâ€¦ (More)

- Alexej V Pogrebnyakov, Joan M. Redwing, +12 authors John Spence
- Physical review letters
- 2004

We report a systematic increase of the superconducting transition temperature T(c) with a biaxial tensile strain in MgB2 films to well beyond the bulk value. The tensile strain increases with the MgB2 film thickness, caused primarily by the coalescence of initially nucleated discrete islands (the Volmer-Weber growth mode.) The T(c) increase was observed inâ€¦ (More)

The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where aâ€¦ (More)

- Amy Elizabeth Lazicki, Brian R. Maddox, +6 authors Paul Chow
- Physical review letters
- 2005

Diamond-anvil cell experiments augmented by first-principles calculations have found a remarkable stability of the N(3-) ion in Li3N to a sixfold volume reduction. A new (gamma) phase is discovered above 40(+/-5) GPa, with an 8% volume collapse and a band gap quadrupling at the transition determined by synchrotron x-ray diffraction and inelastic x-rayâ€¦ (More)

- K W Lee, Warren E. Pickett
- Physical review letters
- 2006

Ab initio band theory including correlations due to intra-atomic repulsion is applied to study charge disproportionation and charge and spin ordering in insulating Na0.5CoO2. Various ordering patterns (zigzag and two striped) for four-Co supercells are analyzed before focusing on the observed "out-of-phase stripe" pattern of antiferromagnetic Co4+ spinsâ€¦ (More)

We have performed full-potential linearized augmented plane wave calculations of the Gd~0001! surface using the local density approximation ~LDA! together with the Hubbard U ~LDA1U! total energy functional. The use of LDA1U instead of LDA total energy calculations leads to a ferromagnetic ground state for both bulk Gd and the Gd surface, in agreement withâ€¦ (More)