Daniel McNally
YOU?
Author Swipe
View article: Persistence of small polarons into the superconducting doping range of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ba</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">K</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi>BiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
Persistence of small polarons into the superconducting doping range of Open
Bipolaronic superconductivity is an exotic pairing mechanism proposed for materials like Ba1−xKxBiO3 (BKBO); however, conclusive experimental evidence for a (bi)polaron metallic state in this material remains elusive. Here, we combine reso…
View article: Room Temperature Dehydrogenation of Gaseous Methanol over Polycrystalline Gold Triggered and Traced by Oxygen K-edge X-rays
Room Temperature Dehydrogenation of Gaseous Methanol over Polycrystalline Gold Triggered and Traced by Oxygen K-edge X-rays Open
The room temperature conversion of gaseous methanol to carbon monoxide and hydrogen on a polycrystalline Au film at ambient pressure has been triggered and characterized by oxygen K-edge excitation and vibrationally resolved resonant inela…
View article: Persistence of small polarons into the superconducting phase of Ba$_{1-x}$K$_x$BiO$_3$
Persistence of small polarons into the superconducting phase of Ba$_{1-x}$K$_x$BiO$_3$ Open
Bipolaronic superconductivity is an exotic pairing mechanism proposed for materials like Ba$_{1-x}$K$_x$BiO$_3$ (BKBO); however, conclusive experimental evidence for a (bi)polaron metallic state in this material remains elusive. Here, we c…
View article: Collective Nature of Orbital Excitations in Layered Cuprates in the Absence of Apical Oxygens
Collective Nature of Orbital Excitations in Layered Cuprates in the Absence of Apical Oxygens Open
We have investigated the 3d orbital excitations in CaCuO_{2} (CCO), Nd_{2}CuO_{4} (NCO), and La_{2}CuO_{4} (LCO) using high-resolution resonant inelastic x-ray scattering. In LCO they behave as well-localized excitations, similarly to seve…
View article: Collective nature of orbital excitations in layered cuprates in the absence of apical oxygens
Collective nature of orbital excitations in layered cuprates in the absence of apical oxygens Open
We have investigated the 3d orbital excitations in CaCuO2 (CCO), Nd2CuO4 (NCO), and La2CuO4 (LCO) using high-resolution resonant inelastic x-ray scattering. In LCO they behave as well-localized excitations, similarly to several other cupra…
View article: Cuts through the manifold of molecular H <sub>2</sub> O potential energy surfaces in liquid water at ambient conditions
Cuts through the manifold of molecular H <sub>2</sub> O potential energy surfaces in liquid water at ambient conditions Open
The fluctuating hydrogen bridge bonded network of liquid water at ambient conditions entails a varied ensemble of the underlying constituting H 2 O molecular moieties. This is mirrored in a manifold of the H 2 O molecular potentials. Subna…
View article: CSD 2111035: Experimental Crystal Structure Determination
CSD 2111035: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2111034: Experimental Crystal Structure Determination
CSD 2111034: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Long-ranged Cu-based order with $$d_{z^2}$$ orbital character at a YBa2Cu3O7/ manganite interface
Long-ranged Cu-based order with $$d_{z^2}$$ orbital character at a YBa2Cu3O7/ manganite interface Open
The interplay of nearly degenerate orders in quantum materials can lead to a myriad of emergent phases. A prominent case is that of the high-Tc cuprates for which the relationship between superconductivity and a short-ranged, incommensurat…
View article: Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering
Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering Open
A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a co…
View article: Author Correction: Long-ranged Cu-based order with $$d_{z^2}$$ orbital character at a YBa2Cu3O7/manganite interface
Author Correction: Long-ranged Cu-based order with $$d_{z^2}$$ orbital character at a YBa2Cu3O7/manganite interface Open
A Correction to this paper has been published: https://doi.org/10.1038/s41535-021-00323-8
View article: Vibrational Resonant Inelastic X-Ray Scattering Inliquid Acetic Acid: A Ruler for Molecular Chain Lengths
Vibrational Resonant Inelastic X-Ray Scattering Inliquid Acetic Acid: A Ruler for Molecular Chain Lengths Open
Quenching of vibrational excitations in resonant inelastic X-ray scattering (RIXS) spectra of liquid acetic acid is observed. At the oxygen core resonance associated with localized excitations at the O-H bond, the spectra lack the typical …
View article: Strain engineering of the charge and spin-orbital interactions in Sr <sub>2</sub> IrO <sub>4</sub>
Strain engineering of the charge and spin-orbital interactions in Sr <sub>2</sub> IrO <sub>4</sub> Open
Significance Understanding the relationship between entangled degrees of freedom (DOF) is a central problem in correlated materials and the possibility to influence their balance is promising toward realizing novel functionalities. In Sr 2…
View article: Versatile Tunability of the Metal Insulator Transition in (TiO<sub>2</sub>)<i><sub>m</sub></i>/(VO<sub>2</sub>)<i><sub>m</sub></i> Superlattices
Versatile Tunability of the Metal Insulator Transition in (TiO<sub>2</sub>)<i><sub>m</sub></i>/(VO<sub>2</sub>)<i><sub>m</sub></i> Superlattices Open
In contrast to perovskites that share only common corners of cation‐occupied octahedra, binary‐oxides in addition share edges and faces increasing the versatility for tuning the properties and functionality of reduced dimensionality system…
View article: Orbital dynamics during an ultrafast insulator to metal transition
Orbital dynamics during an ultrafast insulator to metal transition Open
Phase transitions driven by ultrashort laser pulses have attracted interest\nboth for understanding the fundamental physics of phase transitions and for\npotential new data storage or device applications. In many cases these\ntransitions i…
View article: Magnetic Contrast at Spin-Flip Excitations: An Advanced X-Ray Spectroscopy Tool to Study Magnetic-Ordering
Magnetic Contrast at Spin-Flip Excitations: An Advanced X-Ray Spectroscopy Tool to Study Magnetic-Ordering Open
The determination of the local orientation and magnitude of the magnetization in spin textures plays a pivotal role in understanding and harnessing magnetic properties for technological applications. Here, we show that by employing the pol…
View article: Reply to Pettersson et al.: Why X-ray spectral features are compatible to continuous distribution models in ambient water
Reply to Pettersson et al.: Why X-ray spectral features are compatible to continuous distribution models in ambient water Open
“Ambient water properties have been shown to require heterogeneity” (1) is the imperative followed by Pettersson et al. (2) to relate X-ray spectroscopic findings to a heterogeneous or 2-phase model of ambient water. In ref. 3 we question …
View article: What Triggers Oxygen Loss in Oxygen Redox Cathode Materials?
What Triggers Oxygen Loss in Oxygen Redox Cathode Materials? Open
It is possible to increase the charge capacity of transition-metal (TM) oxide cathodes in alkali-ion batteries by invoking redox reactions on the oxygen. However, oxygen loss often occurs. To explore what affects oxygen loss in oxygen redo…
View article: Anisotropic magnetic excitations and incipient Néel order in Ba(Fe1−xMnx)2As2
Anisotropic magnetic excitations and incipient Néel order in Ba(Fe1−xMnx)2As2 Open
It is currently understood that high temperature superconductivity (SC) in the transition metal (M) substituted iron arsenides Ba(Fe1−xMx)2As2 is promoted by magnetic excitations with wave vectors (π,0) or (0,π). It is known that while a s…
View article: Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering
Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering Open
Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1 s pre-edge of water, resonant inelastic X-ray scattering back…
View article: Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions
Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions Open
Significance Water is the matrix of life and behaves anomalously in many of its properties. Since Wilhelm Conrad Röntgen, two distinct separate phases have been argued to coexist in ambient water, competing with the alternative view of the…
View article: Resolving the nature of electronic excitations in resonant inelastic x-ray scattering
Resolving the nature of electronic excitations in resonant inelastic x-ray scattering Open
The study of elementary bosonic excitations is essential toward a complete\ndescription of quantum electronic solids. In this context, resonant inelastic\nX-ray scattering (RIXS) has recently risen to becoming a versatile probe of\nelectro…
View article: Electronic localization in CaVO3 films via bandwidth control
Electronic localization in CaVO3 films via bandwidth control Open
Understanding and controlling the electronic structure of thin layers of quantum materials is a crucial first step towards designing heterostructures where new phases and phenomena, including the metal-insulator transition (MIT), emerge. H…
View article: Combined computational and experimental investigation of the La <sub>2</sub> CuO <sub> 4– <i>x</i> </sub> S <sub> <i>x</i> </sub> (0 ≤ <i>x</i> ≤ 4) quaternary system
Combined computational and experimental investigation of the La <sub>2</sub> CuO <sub> 4– <i>x</i> </sub> S <sub> <i>x</i> </sub> (0 ≤ <i>x</i> ≤ 4) quaternary system Open
Significance Discovery of new materials enabling new technologies, from novel electronics to better magnets, has so far relied on serendipity. Computational advances show promise that new materials can be designed in a computer and not in …
View article: Engineering the Mott State of Cuprates for High-Temperature Superconductivity.
Engineering the Mott State of Cuprates for High-Temperature Superconductivity. Open
Unconventional superconductivity is often soft and tunable. To optimise $T_c$, the sweet spot for a monolayer of FeSe is, for example, uniquely bound to titanium-oxide substrates. By contrast for La$_{2-x}$Sr$_x$CuO$_4$ thin films, such su…
View article: Spin-Orbital Excitations in Ca2RuO4 Revealed by Resonant Inelastic X-Ray Scattering
Spin-Orbital Excitations in Ca2RuO4 Revealed by Resonant Inelastic X-Ray Scattering Open
The strongly correlated insulator Ca2RuO4 is considered as a paradigmatic realization of both spin-orbital physics and a band-Mott insulating phase, characterized by orbitally selective coexistence of a band and a Mott gap. We present a hi…
View article: Zone plates as imaging analyzers for resonant inelastic x-ray scattering
Zone plates as imaging analyzers for resonant inelastic x-ray scattering Open
We have implemented and successfully tested an off-axis transmission Fresnel zone plate as a novel type of analyzer optics for resonant inelastic x-ray scattering (RIXS). We achieved a spectral resolution of 64 meV at the nitrogen K-edge (…