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Open AccessPrediction and understanding of barocaloric effects in orientationally disordered materials from molecular dynamics simulations
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying o...
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Article
Open AccessFacet-engineered TiO2 drives photocatalytic activity and stability of supported noble metal clusters during H2 evolution
Metal clusters supported on TiO2 are widely used in many photocatalytic applications, including pollution control and production of solar fuels. Besides high photoactivity, stability during the photoreaction is a...
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Article
Open AccessExcitonic insulator to superconductor phase transition in ultra-compressed helium
Helium, the second most abundant element in the universe, exhibits an extremely large electronic band gap of about 20 eV at ambient pressures. While the metallization pressure of helium has been accurately det...
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Article
Open AccessGiant multiphononic effects in a perovskite oxide
Perovskite oxides offer tremendous potential for applications in information storage and energy conversion, owing to a subtle interplay between their spin, charge, orbital and lattice degrees of freedom. Here,...
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Article
Open AccessOn the possibility that PbZrO3 not be antiferroelectric
Lead zirconate (PbZrO3) is considered the prototypical antiferroelectric material with an antipolar ground state. Yet, several experimental and theoretical works hint at a partially polar behaviour in this compou...
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Article
Open AccessHeat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
Disorder–disorder phase transitions are rare in nature. Here, we present a comprehensive low-temperature experimental and theoretical study of the heat capacity and vibrational density of states of 1-fluoro-ad...
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Open AccessColossal barocaloric effects in the complex hydride Li \(_{2}\) B \(_{12}\) H \(_{12}\)
Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. Solid-state cooling expl...
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Article
Open AccessAb initio description of oxygen vacancies in epitaxially strained \(\hbox {SrTiO}_{{3}}\) at finite temperatures
Epitaxially grown \(\hbox {SrTiO}_{{3}}\) SrTiO 3 ...
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Article
Open AccessOxygen-vacancy induced magnetic phase transitions in multiferroic thin films
Multiferroics in which giant ferroelectric polarization and magnetism coexist are of tremendous potential for engineering disruptive applications in information storage and energy conversion. Yet the functiona...
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Article
Open AccessAuthor Correction: Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell
An amendment to this paper has been published and can be accessed via a link at the top of the paper.
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Open AccessThermal equation of state of ruthenium characterized by resistively heated diamond anvil cell
The high-pressure and high-temperature structural and chemical stability of ruthenium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell. In the present exper...
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Open AccessProton-assisted creation of controllable volumetric oxygen vacancies in ultrathin CeO2−x for pseudocapacitive energy storage applications
Two-dimensional metal oxide pseudocapacitors are promising candidates for size-sensitive applications. However, they exhibit limited energy densities and inferior power densities. Here, we present an electrode...
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Article
Open AccessRoom-temperature mechanocaloric effects in lithium-based superionic materials
Mechanocaloric materials undergo sizable temperature changes during stress-induced phase transformations and hence are highly sought after for solid-state cooling applications. Most known mechanocaloric materi...
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Open AccessGiant barocaloric effects over a wide temperature range in superionic conductor AgI
Current interest in barocaloric effects has been stimulated by the discovery that these pressure-driven thermal changes can be giant near ferroic phase transitions in materials that display magnetic or electri...
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Article
Open AccessMechanocaloric effects in superionic thin films from atomistic simulations
Solid-state cooling is an energy-efficient and scalable refrigeration technology that exploits the adiabatic variation of a crystalline order parameter under an external field (electric, magnetic, or mechanic)...
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Article
Open AccessPiezoelectricity and rotostriction through polar and non-polar coupled instabilities in bismuth-based piezoceramics
Coupling of order parameters provides a means to tune functionality in advanced materials including multiferroics, superconductors and ionic conductors. We demonstrate that the response of a frustrated ferroel...
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The Limit of Mechanical Stability in Quantum Crystals: A Diffusion Monte Carlo Study of Solid \(^{4}\) He
We present a first-principles study of the energy and elastic properties of solid helium at pressures below the range in which it is energetically stable. We find that the limit of mechanical stability in hcp ...
