Showing 2008 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2008★ 49 cited

Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material

Lingzhu Kong, Valentino R. Cooper, Nour Nijem +4

Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempi…

cond-mat.mtrl-sci2008★ 90 cited

Thermodynamics of nanodomain formation and breakdown in Scanning Probe Microscopy: Landau-Ginzburg-Devonshire approach

Anna N. Morozovska, Eugene A. Eliseev, Sergei V. Svechnikov +2

Thermodynamics of tip-induced nanodomain formation in scanning probe microscopy of ferroelectric films and crystals is studied using the Landau-Ginzburg-Devonshire phenomenological…

cond-mat.mtrl-sci2008★ 353 cited

Small anisotropy, weak thermal fluctuations, and high field superconductivity in Co-doped iron pnictide Ba(Fe1-xCox)2As2

A. Yamamoto, J. Jaroszynski, C. Tarantini +10

We performed high-field magnetotransport and magnetization measurements on a single crystal of the 122-phase iron pnictide Ba(Fe1-xCox)2As2. Unlike the HTS cuprates and 1111-phase…

cond-mat.mtrl-sci2008★ 24 cited

First-principles methodology for quantum transport in multiterminal junctions

Kamal K. Saha, Wenchang Lu, J. Bernholc +1

We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theor…

cond-mat.mtrl-sci2008★ 11 cited

Spin-lozenge thermodynamics and magnetic excitations in NaRuO

J. T. Haraldsen, M. B. Stone, M. D. Lumsden +5

We report inelastic and elastic neutron scattering, magnetic susceptibility, and heat capacity measurements of polycrystalline sodium ruthenate (NaRuO). Previous work sugge…

cond-mat.mtrl-sci2008★ 84 cited

Spatially Resolved Mapping of Local Polarization Dynamics in an Ergodic Phase of Ferroelectric Relaxor

S. V. Kalinin, B. J. Rodriguez, J. D. Budai +4

Spatial variability of polarization relaxation kinetics in relaxor ferroelectric 0.9Pb(Mg1/3Nb2/3)O3-0.1PbTiO3 is studied using time-resolved Piezoresponse Force Microscopy. Local…

cond-mat.mtrl-sci2008★ 29 cited

Observation of a continuous phase transition in a shape-memory alloy

J. C. Lashley, S. M. Shapiro, B. L. Winn +10

Elastic neutron-scattering, inelastic x-ray scattering, specific-heat, and pressure-dependent electrical transport measurements have been made on single crystals of AuZn and Au_{0.…

cond-mat.mtrl-sci2008★ 105 cited

Ab Initio Phonon Dispersions for PbTe

Jiming An, Alaska Subedi, David J. Singh

We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a nea…

cond-mat.mtrl-sci2008★ 376 cited

The challenge of unravelling magnetic properties in LaFeAsO

I. I. Mazin, M. D. Johannes, L. Boeri +2

First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as oppose…

cond-mat.mtrl-sci2008★ 48 cited

The Interaction of an 180 degree Ferroelectric Domain Wall with a Biased Scanning Probe Microscopy Tip: Effective Wall Geometry and Thermodynamics in Ginzburg-Landau-Devonshire Theory

Anna N. Morozovska, Sergei V. Kalinin, Eugene A. Eliseev +2

The interaction of ferroelectric 180 degree domain wall with a strongly inhomogeneous electric field of biased Scanning Probe Microscope tip is analyzed within continuous Landau-Gi…

cond-mat.mtrl-sci2008★ 9 cited

The effect of local dipole moments on the structure and lattice dynamics of K0.98Li0.02TaO3

Jinsheng Wen, Guangyong Xu, C. Stock +5

We present high energy x-ray (67 keV) and neutron scattering measurements on a single crystal of KLiTaO for which the Li content () is less than $x_c = 0.02…

cond-mat.mtrl-sci2008★ 68 cited

Domain wall motion in epitaxial Pb(Zr,Ti)O3 capacitors investigated by modified piezoresponse force microscopy

S. M. Yang, J. Y. Jo, D. J. Kim +5

We investigated the time-dependent domain wall motion of epitaxial PbZr0.2Ti0.8O3 capacitors 100 nm-thick using modified piezoresponse force microscopy (PFM). We obtained successiv…

cond-mat.mtrl-sci2008★ 86 cited

Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys

D. I. Bilc, D. J. Singh

Density functional calculations for K_{0.5}Li_{0.5}NbO_3 show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity an…

cond-mat.mtrl-sci2008

Fracture size effects from disordered lattice models

Mikko J. Alava, Phani K. V. V. Nukala, Stefano Zapperi

We study size effects in the fracture strength of notched disordered samples using numerical simulations of lattice models for fracture. In particular, we consider the random fuse…

cond-mat.mtrl-sci2008★ 35 cited

Domain Dynamics in Piezoresponse Force Microscopy: Quantitative Deconvolution and Hysteresis Loop Fine Structure

I. Bdikin, A. Kholkin, A. N. Morozovska +3

Domain dynamics in the Piezoresponse Force Spectroscopy (PFS) experiment is studied using the combination of local hysteresis loop acquisition with simultaneous domain imaging. The…

cond-mat.mtrl-sci2008★ 88 cited

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

Murilo L. Tiago, P. R. C. Kent, Randolph Q. Hood +1

We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, a…

cond-mat.mtrl-sci2008★ 80 cited

Optical spectra and exchange-correlation effects in molecular crystals

Na Sai, Murilo L. Tiago, James R. Chelikowsky +1

We report first-principles GW-Bethe Salpeter Equation and Quantum Monte Carlo calculations of the optical and electronic properties of molecular and crystalline rubrene (CH$…

cond-mat.mtrl-sci2008★ 91 cited

Probing the role of single defects on the thermodynamics of electric-field induced phase transitions

S. V. Kalinin, S. Jesse, B. J. Rodriguez +4

The kinetics and thermodynamics of first order transitions is universally controlled by defects that act as nucleation sites and pinning centers. Here we demonstrate that defect-do…

cond-mat.mtrl-sci2008★ 67 cited

Surface Effect on Domain Wall Width in Ferroelectrics

Eugene A. Eliseev, Anna N. Morozovska, Sergei V. Kalinin +5

We study the effect of depolarization field related with inhomogeneous polarization distribution, strain and surface energy parameters on a domain wall profile near the surface of…

cond-mat.mtrl-sci2008★ 24 cited

Effect of the Intrinsic Width on the Piezoelectric Force Microscopy of a Single Ferroelectric Domain Wall

Anna N. Morozovska, Eugene A. Eliseev, George S. Svechnikov +2

Intrinsic domain wall width is a fundamental parameter that reflects bulk ferroelectric properties and governs the performance of ferroelectric memory devices. We present closed-fo…

cond-mat.mtrl-sci2008★ 59 cited

Imaging Mechanism of Piezoresponse Force Microscopy in Capacitor Structures

Sergei V. Kalinin, Brian J. Rodriguez, Seung-Hyun Kim +3

The image formation mechanism in Piezoresponse Force Microscopy (PFM) of capacitor structures is analyzed. We demonstrate that the spatial resolution is a bilinear function of film…