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Single-domain (110) PbTiO3 thin films: Thermodynamic theory and experiments

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Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

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The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

ELSEVIER2022

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Federico Grasselli, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar Albert Engel, Giulio Imbalzano

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

The thermodynamic properties of the Shastry-Sutherland model have posed one of the longest-lasting conundrums in frustrated quantum magnetism. Over a wide range on both sides of the quantum phase transition (QPT) from the dimer-product state to the plaquet ...

2019

(001)-epitaxial (Ba0.5Sr0.5)TiO3 (BST) thin films with different magnitudes of compressive strain were fabricated on SrRuO3/SrTiO3 substrates by pulsed laser deposition, and their electro-optic (EO) properties were characterized by modulation ellipsometry ...

AMER INST PHYSICS2019

Theoretical estimation of the linear electro-optic effect in compressively strained c-domain (Ba, Sr)TiO3 thin films using a phenomenological thermodynamic model

Nava Setter, Alexander Tagantsev

The influence of compressive strain on the linear electro-optic (EO) effect in c-domain (BaxSr1-x)TiO3 (BST) thin films was theoretically investigated using a phenomenological thermodynamic model. We considered that the c-domain BST thin films were grown o ...

CERAMIC SOC JAPAN-NIPPON SERAMIKKUSU KYOKAI2019

We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...

2018

The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach. The time-resolved analytical data were collected using a controlled-composition method and i ...

EPFL2018

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Anirudh Raju Natarajan

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...

Elsevier2017

We present a detailed study of the phase diagram of copper-intercalated TiSe2 single crystals, combining local Hall-probe magnetometry, tunnel diode oscillator technique (TDO), and specific-heat and angle-resolved photoemission spectroscopy measurements. A ...

Amer Physical Soc2017