arXiv subjects

Anindya Roy

Publications and source records attributed to Anindya Roy.

23 records · Page 2Linked to original sources

arXiv2012

Half-Heusler semiconductors as piezoelectrics

One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of such materials is based on the first-principles study of a large materials family, the perovskite oxides being the prototypical case. Specifically, first-principles calculations of structure and properties are used to explore the microscopic origins of the functional properties of interest and to search a large space of equilibrium and metastable phases to identify promising candidate systems. In this paper, we use a first-principles rational-design approach to demonstrate semiconducting half-Heusler compounds as a previously-unrecognized class of piezoelectric materials, and to provide guidance for the experimental realization and further investigation of high-performance materials suitable for practical applications.

cond-mat.mtrl-sci↗

arXiv2010

Theory of prospective tetrahedral perovskite ferroelectrics

Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware of compounds that occur naturally in this structure, we argue that they might be realizable by directed synthesis. The high-symmetry structure formed by this arrangement belongs to the tetrahedral $F\bar{4}3m$ space group. If a ferroelectric instability occurs, the energy landscape will tend to have minima with the polarization along tetrahedral directions, leading to a rhombohedral phase, or along Cartesian directions, leading to an orthorhombic phase. We find that the latter scenario applies to CaBaTiZrO$_6$ and KCaZrNbO$_6$, which are weakly ferroelectric, and the former one applies to PbSnTiZrO$_6$, which is strongly ferroelectric. The results are modeled with a fourth- or fifth-order Landau-Devonshire expansion, providing good agreement with the first-principles calculations. Computations of zone-center soft modes are also carried out in order to characterize the polar and octahedral-rotation instabilities in more detail. Prospects for synthesis of ferroelectric materials belonging to this class are discussed.

cond-mat.mtrl-sci↗

arXiv2009

First-principles study of high-field piezoelectricity in tetragonal PbTiO3

We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal axis. We focus mainly on the case of fixed in-plane lattice constants, corresponding to epitaxially constrained thin films. We find that the dependence of the c/a ratio on electric field is almost linear in the range up to 500 MV/m, with little saturation. This result contrasts with expectations from Landau-Devonshire approaches based on experimental results obtained at lower fields, but is in qualitative agreement with a recent experiment in which higher fields were attained using pulsed-field methods. We also study cases in which the in-plane epitaxy constraint is removed, or an artificial negative pressure is applied, or both. These calculations demonstrate that PbTiO3 can show a strikingly non-linear piezoelectric response under modified elastic boundary conditions.

cond-mat.mtrl-sci↗

arXiv2008

Posterior consistency of Dirichlet mixtures of beta densities in estimating positive false discovery rates

In recent years, multiple hypothesis testing has come to the forefront of statistical research, ostensibly in relation to applications in genomics and some other emerging fields. The false discovery rate (FDR) and its variants provide very important notions of errors in this context comparable to the role of error probabilities in classical testing problems. Accurate estimation of positive FDR (pFDR), a variant of the FDR, is essential in assessing and controlling this measure. In a recent paper, the authors proposed a model-based nonparametric Bayesian method of estimation of the pFDR function. In particular, the density of p-values was modeled as a mixture of decreasing beta densities and an appropriate Dirichlet process was considered as a prior on the mixing measure. The resulting procedure was shown to work well in simulations. In this paper, we provide some theoretical results in support of the beta mixture model for the density of p-values, and show that, under appropriate conditions, the resulting posterior is consistent as the number of hypotheses grows to infinity.

math.ST↗

arXiv2007

Posterior consistency of Gaussian process prior for nonparametric binary regression

Consider binary observations whose response probability is an unknown smooth function of a set of covariates. Suppose that a prior on the response probability function is induced by a Gaussian process mapped to the unit interval through a link function. In this paper we study consistency of the resulting posterior distribution. If the covariance kernel has derivatives up to a desired order and the bandwidth parameter of the kernel is allowed to take arbitrarily small values, we show that the posterior distribution is consistent in the $L_1$-distance. As an auxiliary result to our proofs, we show that, under certain conditions, a Gaussian process assigns positive probabilities to the uniform neighborhoods of a continuous function. This result may be of independent interest in the literature for small ball probabilities of Gaussian processes.

math.ST↗