Holger Euchner

Holger Euchner
University of Tuebingen | EKU Tübingen · Institute of Physical and Theoretical Chemistry

PhD

About

93
Publications
32,017
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1,246
Citations
Additional affiliations
December 2012 - August 2015
TU Wien
Position
  • PostDoc Position
November 2007 - November 2012
Universität Stuttgart
Position
  • PhD

Publications

Publications (93)
Article
The Cover Feature illustrates properties of the potential energy surface for charge carriers in spinel solid electrolyte and electrode materials that yield a descriptor for the ion mobility. The descriptor is based on the energetic difference between the two symmetrically different intercalation sites in these materials. This allows to predict the...
Article
Full-text available
Enabling high Mg ion mobility, spinel‐type materials are promising candidates for cathode or solid electrolyte applications. To elu‐ cidate the factors governing the observed high mobility of multivalent ions, periodic DFT calculations of various charge carriers (A = Li, Na, K, Mg, Ca, Zn and Al) in the ASc2 S4 and ASc2 Se4 spinel compounds were pe...
Article
While the Mo 6 S 8 chevrel phase is frequently used as cathode material in Mg–ion batteries, theoretical studies on this material are comparatively scarce. The particular structure of the Mo 6 S 8 phase, with rather loosely connected cluster entities, points to the important role of dispersion forces in this material. However, so far this aspect ha...
Preprint
Full-text available
Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and their components, the use of computational approaches on all length and time scales has been largely evolving w...
Preprint
Full-text available
While the Mo6S8 chevrel phase is frequently used as cathode material in Mg--ion batteries, theoretical studies on this material are comparatively scarce. The particular structure of the Mo6S8 phase, with rather loosely connected cluster entities, points to the important role of dispersion forces in this material. However, so far this aspect has bee...
Article
Competition between point defect (vacancy and interstitial) microscopic configurations is inherent to crystalline phases of increased structural complexity. Phase transitions that preserve symmetry between them belong to a specific class of isostructural transitions. Type-I silicon clathrates are complex crystalline phases whose unit cell containin...
Article
The development of suitable electrode materials remains a great challenge for alternative battery technologies such as sodium-ion and potassium-ion batteries; especially with regard to the negative electrode. Herein, Fe-doped CeO2 (Ce0.9Fe0.1O2-δ), which has very recently been introduced as a new anode material for lithium-ion batteries, is investi...
Article
Full-text available
The low and weakly temperature-varying lattice thermal conductivity, κL(T), in crystals with a complex unit cell such as type-I clathrates is assumed to originate from a reduced momentum and energy space available for propagative lattice vibrations, which is caused by the occurrence of low-energy optical phonon modes. In the context of ab initio se...
Article
Birnessite-type manganese oxides, consisting of stacked MnOx sheets, separated by charge-balancing metal ions and structural water are potential candidates for electrochemical applications. Due to their structural complexity, Raman spectroscopy is...
Article
Full-text available
Periodic density functional theory calculations have been performed to study the migration of various charge carriers in spinel‐type MgSc2Se4. This compound exhibits low barriers for Mg ion diffusion, making it a potential candidate for solid electrolytes in Mg-ion batteries. In order to elucidate the decisive factors for the ion mobility in spinel...
Article
The effect of zinc (Zn) doping and defect formation on the surface of nickel molybdate (NiMoO4) structures with varying Zn content has been studied to produce one-dimensional electrodes and catalysts for electrochemical energy storage and ethanol oxidation, respectively. Zn-doped nickel molybdate (Ni1-xZn x MoO4, where x = 0.1, 0.2, 0.4, and 0.6) n...
Article
Vanadium oxides have been recognized to be among the most promising positive electrode materials for aqueous zinc metal batteries (AZMBs). However, their underlying intercalation mechanisms are still vigorously debated. To shed light on the intercalation mechanisms, high-performance δ-V2O5 is investigated as a model compound. Its structural and ele...
Article
Full-text available
Combining inelastic neutron and x-ray scattering with atomic scale simulation, we report on a comprehensive study of the lattice dynamics and its relationship with the low thermal conductivity of the o-Al13Co4 phase, a periodic approximant (about 100 atoms per cell) to a decagonal quasicrystal. The obtained experimental data, phonon lifetimes, and...
Article
In article number 2000783, Gabriele Giuli, Dominic Bresser and co‐workers report the use of Fe‐doped CeO2 as a new active material for lithium‐ion batteries, which combines an insertion‐type mechanism with the reduction of the Fe dopant at the atomic level. Such a fundamentally new mechanism allows for a tripling of the achievable capacity, accompa...
Article
Carbon-based anodes are technologically highly relevant for Li and post-Li ion batteries. While the storage mechanism of Li in graphite is essentially understood, the alkali metal intercalation in carbon derivatives has been strongly debated. Here, we present a combined computational and experimental study on the intercalation of Li and Na in hard...
Article
Full-text available
The development of alternative anode materials with higher volumetric and gravimetric capacity allowing for fast delithiation and, even more important, lithiation is crucial for next‐generation lithium‐ion batteries. Herein, the development of a completely new active material is reported, which follows an insertion‐type lithiation mechanism, metal‐...
Article
Apart from high capacity and high energy density, fast kinetics and thus low barriers for lithium diffusion are essential for the functioning of Li-ion batteries. Recent studies have shown that disordered rock salt (DRS) compounds can meet these requirements, which is surprising as disordered materials typically are assumed to exhibit low ion mobil...
Article
The present study shows the electrochemical performance of a room-temperature magnesium/sulfur (Mg/S) battery with a newly designed sulfur (3–0.5 mgsulfur cm−2) composite cathode. Operando Raman spectroscopy is employed to investigate the formation of polysulfide species at the cathode of Mg/S cells during the charge/discharge process, while densit...
Article
Disordered rock-salt compounds are becoming increasingly important due to their potential as high-capacity positive electrode materials for lithium-ion batteries. Thereby, a significant number of studies have focused on increasing the accessible Li capacity, but studies to manipulate the electrochemical potential are limited. This work explores the...
Article
The development of high energy density and sustainable all-solid-state lithium batteries relies on the development of suitable Li+ transporting solid electrolytes with high chemical and electrochemical stability, good interfacial compatibility, and high ionic conductivity. Ceramic-based electrolytes show high bulk Li+ conductivity and stability but...
Article
Full-text available
By combining experimental and theoretical methods, we have conducted a detailed study of the ternary diboride system (W1 xAlx)1-yB2(1-z). Tungsten rich solid solutions of (W1 xAlx)1-yB2(1-z) were synthesized by physical vapor deposition and subsequently investigated for structure, mechanical properties and thermal stability. All crystalline films s...
Article
Due to their thermoelectric properties, intermetallic clathrates are technologically highly interesting materials. Especially their strongly reduced lattice thermal conductivity has been largely investigated and strongly debated. While density functional theory based lattice dynamics calculations have helped clarifying the thermal transport in clat...
Article
Full-text available
Crystalline solids are generally known as excellent heat conductors, amorphous materials or glasses as thermal insulators. It has thus come as a surprise that certain crystal structures defy this paradigm. A prominent example are type-I clathrates and other materials with guest-host structures. They sustain low-energy Einstein-like modes in their p...
Article
Full-text available
Sodium-ion batteries (NIBs) are a front-runner among the alternative battery technologies suggested for substituting the state-of-the-art lithium-ion batteries (LIBs). The specific energy of Na-ion batteries is significantly lower than that of LIBs, which is mainly due to the lower operating potentials and higher molecular weight of sodium insertio...
Cover Page
Full-text available
The sodium insertion and storage mechanism in hard carbon is clarified.
Article
While the technological importance of carbon based anodes for sodium-ion batteries is undebated, the underlying mechanism for sodium insertion and storage is still strongly disputed. Here, we present a joint experimental and theoretical study that allows us to provide detailed insights into the process of Na insertion in non-graphitizable (hard) ca...
Article
Cation-disordered oxides have been ignored as positive electrode material for a long time, due to structurally limited lithium insertion/extraction capabilities. In this work, a case study is carried out on nickel based cation-disordered Fm-3m LiNi0.5M0.5O2 positive electrode materials. The present investigation targets tailoring the electrochemica...
Article
Owing to the large abundance of sodium resources and its low cost, sodium-ion batteries (NIBs) are being considered as a promising, feasible alternative to lithium-ion batteries (LIBs), notably for stationary applications. Research activities on sodium-ion batteries are growing worldwide but do still require a great deal of basic and applied resear...
Article
Despite their crystalline nature, thermoelectric clathrates exhibit a strongly reduced lattice thermal conductivity. While the reason for this unexpected behavior is known to lie in the peculiarities of the complex crystal structure and the interplay of the underlying guest-host framework, their respective roles are still not fully disentangled and...
Article
Full-text available
Engineering lattice thermal conductivity requires to control the heat carried by atomicvibration waves, the phonons. The key parameter for quantifying it is the phonon lifetime, limiting the travelling distance, whose determination is however at the limits of instrumentalcapabilities. Here, we show the achievement of a direct quantitative measureme...
Data
Engineering lattice thermal conductivity requires to control the heat carried by atomicvibration waves, the phonons. The key parameter for quantifying it is the phonon lifetime, limiting the travelling distance, whose determination is however at the limits of instrumentalcapabilities. Here, we show the achievement of a direct quantitative measureme...
Article
Batteries using chloride ions as shuttles have only been under investigation for a few years, but already several publications have dealt with this topic. In this review, we extensively report for the first time the state of the art, as well as research on chloride ion batteries and chloride conduction. Moreover we present a theoretical screening a...
Article
Full-text available
Based on a combined computational and experimental study, we show that besides the thermodynamically stable β-MoN0.5 and δ2-MoN phases, also metastable γ-MoNx and its ordered relative γ′-MoNx can be synthesized by physical vapor deposition. The formation of the NaCl-based γ-MoNx phase is favored for nitrogen concentrations between 23 and 34 at.% (i...
Article
Full-text available
The detailed atomic structure of the binary icosahedral (i) ScZn 7.33 quasicrystal has been investigated by means of high-resolution synchrotron single-crystal X-ray diffraction and absolute scale measurements of diffuse scattering. The average atomic structure has been solved using the measured Bragg intensity data based on a six-dimensional model...
Article
Full-text available
Ab initio calculations show that with increasing N-vacancy content of Mo1-xAlxNy solid solutions, the cubic structure is increasingly preferred over the wurtzite-type hexagonal structure. While Mo1-xAlxN solid solutions, without N-vacancies, energetically favor the wurtzite-type structure over the whole composition range, Mo1-xAlxN0.5(1+x) and Mo1-...
Article
Full-text available
Abstract We present a combined experimental and theoretical investigation of sputter deposited thin films in the ternary system Ti1−xWxB2. Solid solutions of Ti1−xWxB2−z were prepared by physical vapor deposition (PVD) and, over the whole composition range, found to crystallize in the AlB2 structure type. The obtained films exhibit good thermal sta...
Article
Full-text available
Transition metal doping of aluminium nitride (AlN) type thin films was recently employed to increase the piezoelectric constants for application in micro electromechanical systems. YxAl1−xN thin films were synthesized with varying x up to 11.6% by reactive co-sputtering from elemental Al and Y targets. Ab initio density functional theory studies up...
Article
Full-text available
While it is well-known that supersaturated cubic-structured Ti1-x Al x N can be prepared by physical vapor deposition, the impact of point defects on formation process and cubic to wurtzite transition is largely unexplored. Irrespective of point defects, ab initio calculations correctly predict the Al concentration of the cubic to wurtzite transit...
Article
Full-text available
Exploiting the mechanisms responsible for the exceptional properties of aluminum based nitride coatings, we apply ab initio calculations to develop a recipe for designing functional thin film materials based on ternary diborides. The combination of binary diborides, preferring different structure types, results in supersaturated metastable ternary...
Article
Full-text available
Piezoelectric scandium aluminium nitride (ScxAl1-xN) thin films are very promising candidates for applications in micro- electromechanical systems due to enhanced piezoelectric properties. To study the influence of deposition parameters on the piezoelectric response, ScxAl1-xN with x = 27% Sc was deposited by reactive sputtering. For determination...
Article
Full-text available
Piezoelectric scandium aluminium nitride (ScxAl1−xN) thin films offer a large potential for the application in micro electromechanical systems, as advantageous properties of pure AlN thin films are maintained, but combined with an increased piezoelectric actuation and sensing potential. ScxAl1−xN thin films with x = 27% have been prepared by DC rea...
Article
Full-text available
Perfectly crystalline solids are excellent heat conductors. Prominent counterexamples are intermetallic clathrates, guest-host systems with a high potential for thermoelectric applications due to their ultralow thermal conductivities. Our combined experimental and theoretical investigation of the lattice dynamics of a particularly simple binary rep...
Article
Full-text available
Intermetallic clathrates are promising candidates for thermoelectric applications. For theoretical investigations of their lattice thermal conductivity, effective potentials for silicon- and germanium-based structures have been developed. To stabilize the fourfold coordinated cage framework, angular dependent potentials are necessary. The phononic...
Article
Full-text available
The piezoelectric properties of wurtzite aluminium nitride (w-AlN) are enhanced by alloying with scandium (Sc), thus offering superior properties for applications in micro electro-mechanical systems devices. ScxAl1−xN thin films have been prepared by DC reactive magnetron sputtering on Si (100) substrates from a single target. When targeting a conc...
Article
Full-text available
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in excellent agreement there is a pronounced deviation when it comes to electronic structures of Ta2O5. Based on ab initio studies and nano-beam X-ray diffraction of sputter...
Article
A comparison of periodic approximants and their quasicrystalline counterparts offers the opportunity to better understand the structure, physical properties and stabilizing mechanisms of these complex phases. We present a combined experimental and computational study of the lattice dynamics of the icosahedral quasicrystals i-ZnMgSc and i-ZnAgSc and...
Article
Full-text available
Doping of wurtzite aluminium nitride (AlN) with scandium (Sc) significantly enhances the piezoelectric properties of AlN. ScxAl1-xN thin films with different Sc concentrations (x = 0 to 0.15) were deposited by DC reactive magnetron sputtering. Infrared (IR) absorbance spectroscopy was applied to investigate the Sc concentration dependent shift of t...