TGQR 2010Q4 Report.pdf - Teragridforum.org

Mater. Sci. 45, 443 (2010).
306. H. Zhu, M. Aindow, and R. Ramprasd, “Stability and work function of TiCxN1-x alloy surfaces:
Density functional theory calculations”, Phys. Rev. B 80, 201406(R) (2009).
307. G. Pilania, D. Q. Tan, Y. Cao, V. S. Venkataramani, Q. Chen and R. Ramprasad, "Ab initio study of
antiferroelectric PbZrO3 (001) surfaces", J. Mater. Sci. 44, 5249 (2009).
308. G. Pilania, S. P. Alpay and R. Ramprasad, “Ab initio study of ferroelectricity in BaTiO3 nanowires”,
Phys. Rev. B 80, 014113 (2009).
309. G. Pilania, T. Sadowski and R. Ramprasad, “Oxygen adsorption on CdSe surfaces: Case study of
asymmetric anisotropic growth through ab initio computations”, J. Phys. Chem. C. 113(5), 1863 (2009).
310. G. Pilania and R. Ramprasad, "Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001)
surfaces: A density functional theory study", Surf. Sci. (in print).
311. C. C. Wang and R. Ramprasad, “Dielectric properties of organosilicons from first principles”, J.Mater.
Sci. (in print).
312. G. Pilania and R. Ramprasad, "Complex Polarization Ordering in PbTiO3 Nanowires: A First Principles
Computational Study ", submitted to Phys. Rev. B.
313. H. Zhu, C. Tang and R. Ramprasad, “Phase equilibria at Si-HfO2 and Pt-HfO2 interfaces from first
principles thermodynamics”, submitted to Phys. Rev. B.
314. H. Zhu and R. Ramprasad, “Determination of the effective work function of metals interfacedwith
dielectrics using first principles thermodynamics: A case study of the Pt-HfO2 interface”, in preparation.
315. H. Zhu and R. Ramprasd, “Work function of TaCxN1-x alloys”, in preparation.
316. S. Yadav and R. Ramprasad, “ZnX nanowire (X=O, S, Se, Te) under uniaxial strain”, in
preparation.
317. Y. Cardona-Quintero, H. Zhu and R. Ramprasad. "Effect of SCH3 and SCF3 molecules in the work
function of Pt metal", in preparation.
318. S. K. Yadav, G. Pilania, and R. Ramprasad, “GGA, LDA, and LDA+U phase diagram of the ZnO(10-10)
surface in equilibrium with oxygen and hydrogen.” in preparation.
319. P. Shimpi, S. K. Yadav, R. Ramprasad, P. Gao, “C Assisted ZnO Nanowire Growth From
Nanofilm Along Non-polar Direction.” in preparation.
DMR080045
320. A. Y. Liu, “Electron-phonon coupling in compressed 1T-TaS2: Stability and superconductivity from first
principles,” Phys. Rev. B 79, 220515(R) (2009).
321. J. K. Freericks, H. R. Krishnamurthy, Y. Ge, A. Y. Liu, and Th. Pruschke, “Theoretical description of
time-resolved pump/probe photoemission in TaS2: a single-band DFT+DMFT(NRG) study within the
quasiequilibrium approximation,” Phys. Status Solidi B 246, 948 (2009).
322. Y. Ge and A. Y. Liu, “First-principles investigation of the charge-density-wave instability in 1T-TaSe2,”
Phys. Rev. B, to appear.
DMR090006
323. J. A. Yasi, T. Nogaret, D. R. Trinkle, Y. Qi, L. G. Hector Jr., andW. A. Curtin. “Basal and prism
dislocation cores in magnesium: comparison of first-principles and embeddedatom-potential methods
predictions.” Modelling Simul. Mater. Sci. Eng. 17, 055012 (2009).
324. T. Nogaret,W. A. Curtin. J. A. Yasi, L. G. Hector Jr., and D. R. Trinkle. “Atomistic study of edge and
screw hc+ai dislocations in magnesium.” ActaMater. 58, 4332-4343 (2010). 3. J. A. Yasi, L. G. Hector
Jr., and D. R. Trinkle. “First-principles data for solid-solution strengthening of magnesium: From
geometry and chemistry to properties.” Acta Mat. 58, 5704–5713 (2010).
325. H.M. Lawler and D. R. Trinkle, “First-principles calculation of H vibrational excitation at a dislocation
core of Pd.” (in review), arXiv:1008.1256 (2010).
326. M. Yu and D. R. Trinkle, “Geometry and energetics of Au/TiO2 interface from firstprinciples.” (in
preparation).
327. H. H. Wu and D. R. Trinkle, “Mechanism of oxygen diffusion in alpha-titanium.” (in preparation).
DMR100005
328. Yufeng Liang, Li Yang, “Anisotropic Adsorption of Hydrogen Atoms on Strained Graphene”, in
preparing.
329. Li Yang, “First-principles study of the optical absorption spectra of electrically gated bilayer graphene”,
Phys. Rev. B 81, 155445 (2010).
330. Li Yang, “Novel Excitons in Graphene and Bilayer Graphene”, submitted to Phys. Rev. Lett.
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