Near-infrared photometry of globular clusters towards the Galactic bulge: Observations and photometric metallicity indicators

Indexación: Web of Science; Scopus.We present wide-field JHKS photometry of 16 Galactic globular clusters located towards the Galactic bulge, calibrated on the Two Micron All-Sky Survey photometric system. Differential reddening corrections and statistical field star decontamination are employed for all of these clusters before fitting fiducial sequences to the cluster red giant branches (RGBs). Observed values and uncertainties are reported for several photometric features, including the magnitude of the RGB bump, tip, the horizontal branch (HB) and the slope of the upper RGB. The latest spectroscopically determined chemical abundances are used to build distance- and reddening-independent relations between observed photometric features and cluster metallicity, optimizing the sample size and metallicity baseline of these relations by supplementing our sample with results from the literature.We find that the magnitude difference between the HB and the RGB bump can be used to predict metallicities, in terms of both iron abundance [Fe/H] and global metallicity [M/H], with a precision of better than 0.1 dex in all three near-IR bandpasses for relatively metal-rich ([M/H] ≳ -1) clusters. Meanwhile, both the slope of the upper RGB and the magnitude difference between the RGB tip and bump are useful metallicity indicators over the entire sampled metallicity range (-2 ≲ [M/H] ≲ 0) with a precision of 0.2 dex or better, despite model predictions that the RGB slope may become unreliable at high (near-solar) metallicities. Our results agree with previous calibrations in light of the relevant uncertainties, and we discuss implications for clusters with controversial metallicities as well as directions for further investigation.https://academic.oup.com/mnras/article-lookup/doi/10.1093/mnras/stw243

Periodic Slab LAPW Computations for Ferroelectric BaTiO3_3

Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO$_3$ to understand the effects of surfaces on ferroelectric BaTiO$_3$. The (111) slab is found to be much less stable than the (001) slab. The average surface energies are respectively 3700 erg/cm$^2$ and 1600 erg/cm$^2$. The depolarization field is sufficiently large in the ideal unrelaxated slab to completely inhibit the ferroelectric instability. No mid-gap surface states are evident, but there are surface states in the upper gap in the unrelaxed slab and at the top of the valence band. The dangling surface Ti bonds self-heal making the Ti-O surface very reactive and an excellent epitaxial substrate. The charge density on atoms only one unit cell away from the surface are almost identical to the bulk. Keywords: ferroelectric, surface, slab, electronic structure, depolarization, BaTiO$_3$, thin filmComment: LaTeX (RevTex),10 pages, 3 PS figures ( fig. 1 and fig. 3 are color), 1 table, J. Phys. Chem. Solids, Proceedings of Third Williamsburg Workshop on Fundamental Experiments in Ferroeletrics, T. Egami, edito

First-principles study of stability and vibrational properties of tetragonal PbTiO_3

A first-principles study of the vibrational modes of PbTiO_3 in the ferroelectric tetragonal phase has been performed at all the main symmetry points of the Brillouin zone (BZ). The calculations use the local-density approximation and ultrasoft pseudopotentials with a plane-wave basis, and reproduce well the available experimental information on the modes at the Gamma point, including the LO-TO splittings. The work was motivated in part by a previously reported transition to an orthorhombic phase at low temperatures [(J. Kobayashi, Y. Uesu, and Y. Sakemi, Phys. Rev. B {\bf 28}, 3866 (1983)]. We show that a linear coupling of orthorhombic strain to one of the modes at Gamma plays a role in the discussion of the possibility of this phase transition. However, no mechanical instabilities (soft modes) are found, either at Gamma or at any of the other high-symmetry points of the BZ.Comment: 8 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#ag_pbt

Non-collinear magnetism in iron at high pressures

Using a first principles based, magnetic tight-binding total energy model, the magnetization energy and moments are computed for various ordered spin configurations in the high pressure polymorphs of iron (fcc, or $\gamma$-Fe, and hcp, or $\epsilon$-Fe), as well ferromagnetic bcc iron ($\alpha$-Fe). For hcp, a non-collinear, antiferromagnetic, spin configuration that minimizes unfavorable ferromagnetic nearest neighbor ordering is the lowest energy state and is more stable than non-magnetic $\epsilon$ iron up to about 75 GPa. Accounting for non-collinear magnetism yields better agreement with the experimental equation of state, in contrast to the non-magnetic equation of state, which is in poor agreement with experiment below 50 GPa

Approximately Minwise Independence with Twisted Tabulation

A random hash function $h$ is $\varepsilon$-minwise if for any set $S$, $|S|=n$, and element $x\in S$, $\Pr[h(x)=\min h(S)]=(1\pm\varepsilon)/n$. Minwise hash functions with low bias $\varepsilon$ have widespread applications within similarity estimation. Hashing from a universe $[u]$, the twisted tabulation hashing of P\v{a}tra\c{s}cu and Thorup [SODA'13] makes $c=O(1)$ lookups in tables of size $u^{1/c}$. Twisted tabulation was invented to get good concentration for hashing based sampling. Here we show that twisted tabulation yields $\tilde O(1/u^{1/c})$-minwise hashing. In the classic independence paradigm of Wegman and Carter [FOCS'79] $\tilde O(1/u^{1/c})$-minwise hashing requires $\Omega(\log u)$-independence [Indyk SODA'99]. P\v{a}tra\c{s}cu and Thorup [STOC'11] had shown that simple tabulation, using same space and lookups yields $\tilde O(1/n^{1/c})$-minwise independence, which is good for large sets, but useless for small sets. Our analysis uses some of the same methods, but is much cleaner bypassing a complicated induction argument.Comment: To appear in Proceedings of SWAT 201

Ab-initio study of BaTiO3 surfaces

We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated (type I) and TiO2-terminated (type II) surfaces are considered, and the atomic configurations have been fully relaxed. We found no deep-gap surface states for any of the surfaces, in agreement with previous theoretical studies. However, the gap is reduced for the type-II surface, especially in the cubic phase. The surface relaxation energies are found to be substantial, i.e., many times larger than the bulk ferroelectric well depth. Nevertheless, the influence of the surface upon the ferroelectric order parameter is modest; we find only a small enhancement of the ferroelectricity near the surface.Comment: 8 pages, two-column style with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#pad_sur

Phase transitions in BaTiO3_3 from first principles

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach is applied to BaTiO$_3$, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. The order-disorder vs.\ displacive character of the transitions and the roles played by different interactions are discussed.Comment: 13 page

First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys

We report a first-principles study of a class of (BiScO3)_{1-x}-(PbTiO3)_x (BS-PT) alloys recently proposed by Eitel et al. as promising materials for piezoelectric actuator applications. We show that (i) BS-PT displays very large structural distortions and polarizations at the morphotropic phase boundary (MPB) (we obtain a c/a of ~1.05-1.08 and P_tet of ~1.1 C/m^2); (ii) the ferroelectric and piezoelectric properties of BS-PT are dominated by the onset of hybridization between Bi/Pb-6p and O-2p orbitals, a mechanism that is enhanced upon substitution of Pb by Bi; and (iii) the piezoelectric responses of BS-PT and Pb(Zr_{1-x}Ti_x)O3 (PZT) at the MPB are comparable, at least as far as the computed values of the piezoelectric coefficient d_15 are concerned. While our results are generally consistent with experiment, they also suggest that certain intrinsic properties of BS-PT may be even better than has been indicated by experiments to date. We also discuss results for PZT that demonstrate the prominent role played by Pb displacements in its piezoelectric properties.Comment: 6 pages, with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/ji_bi/index.htm

High Pressure Thermoelasticity of Body-centered Cubic Tantalum

We have investigated the thermoelasticity of body-centered cubic (bcc) tantalum from first principles by using the linearized augmented plane wave (LAPW) and mixed--basis pseudopotential methods for pressures up to 400 GPa and temperatures up to 10000 K. Electronic excitation contributions to the free energy were included from the band structures, and phonon contributions were included using the particle-in-a-cell (PIC) model. The computed elastic constants agree well with available ultrasonic and diamond anvil cell data at low pressures, and shock data at high pressures. The shear modulus $c_{44}$ and the anisotropy change behavior with increasing pressure around 150 GPa because of an electronic topological transition. We find that the main contribution of temperature to the elastic constants is from the thermal expansivity. The PIC model in conjunction with fast self-consistent techniques is shown to be a tractable approach to studying thermoelasticity.Comment: To be appear in Physical Review