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  1. Article ; Online: Location and migration of interstitial Li ions in CsPbI3 crystals

    Wei, Wei / Urban, Daniel / Gebhardt, Julian / Elsässer, Christian

    2024  

    Abstract: Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photobattery device. Here, we investigate Li ions inside crystals ...

    Abstract Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photobattery device. Here, we investigate Li ions inside crystals of CsPbI3 as a prototype compound by means of density-functional-theory calculations. Our findings demonstrate that the interstitial location and migration of Li ions depend strongly on the dynamic nature of the crystal structure of the perovskite compound. We consider two limiting cases for Li in CsPbI3,(i) the cubic-symmetry structure as a model for the limit of fast-ion motion and (ii) a distorted cubic structure as a model for the limit of slow-ion motion. For both limiting cases we obtain moderate energy barriers for migrating Li ions, which highlight the potential of halide perovskites like CsPbI3 for applications in photobattery devices.

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    Keywords Cesium compounds ; Crystal structure ; Crystals ; Density functional theory ; Ions ; Lithium-ion batteries ; Perovskite ; DDC::600 Technik ; Medizin ; angewandte Wissenschaften::620 Ingenieurwissenschaften
    Subject code 540
    Language English
    Publishing country de
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Book ; Article ; Online: Untersuchung von Diffusion und Drift von Atomen in Festkörpern mithilfe einer Mastergleichungsmethode ; Study of diffusion and drift of atoms in solids using a master equation approach

    Pfalzgraf, Daniel / Urban, Daniel / Elsässer, Christian

    2023  

    Abstract: 100 ... 101 ... Aufgrund heutzutage verfügbarer Computerressourcen und -algorithmen sind quantenmechanische Berechnungen von Materialeigenschaften auf der atomistischen Skala mit Methoden der Dichtefunktionaltheorie (DFT) weit verbreitet. Direkte Aussagen ... ...

    Abstract 100

    101

    Aufgrund heutzutage verfügbarer Computerressourcen und -algorithmen sind quantenmechanische Berechnungen von Materialeigenschaften auf der atomistischen Skala mit Methoden der Dichtefunktionaltheorie (DFT) weit verbreitet. Direkte Aussagen solcher Berechnungen sind in erster Linie jedoch auf die atomare Skala beschränkt - eine effiziente und aussagekräftige Methode für die Übersetzung atomistischer Daten in ein makroskopisches Materialverhalten ist dementsprechend ein wichtiger Schritt in der Modellierung eines Materials. Mit der Anwendung und Erweiterung einer solchen Methode befasst sich dieses Projekt.
    Keywords Diffusion ; Drift ; Mastergleichungsmethode ; Atome in Festkörpern ; Atoms in Solids ; Master Equation Approach ; DDC::600 Technik ; Medizin ; angewandte Wissenschaften::600 Technik
    Language German
    Publishing country de
    Document type Book ; Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Book ; Online: Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics

    Mutter, Daniel / Tao, Cong / Urban, Daniel F. / Elsässer, Christian

    2023  

    Abstract: Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribution of ... ...

    Abstract Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribution of cationic and anionic point defects between grain boundaries and the bulk interior regions of the grains due to different defect formation energies in the structurally different regions, accompanied by the formation of space charge zones. Using atomistic calculations based on classical interatomic potentials, we derive and discuss optimized structures of the symmetric tilt grain boundaries $\Sigma$5(210)[001] and $\Sigma$5(310)[001], and of the asymmetric tilt grain boundary (430)[001]||(100)[001] in the electroceramic perovskite materials SrTiO$_3$, BaTiO$_3$, and BaZrO$_3$. We present profiles of oxygen vacancy formation energies across those GBs and discuss their dependence on composition and grain boundary type.

    Comment: 21 pages, 8 figures
    Keywords Condensed Matter - Materials Science
    Subject code 669
    Publishing date 2023-01-18
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Book ; Article ; Online: Design von zero-strain Kathodenmaterialien des Colquiriit-Typs LixCa(M,M‘)F6 ; Design of zero-strain cathode materials of the LixCa(M,M')F6 colquiriite type

    Baumann, Aljoscha Felix / Mutter, Daniel / Urban, Daniel / Elsässer, Christian

    2023  

    Abstract: 26 ... 31 ... In dieser Arbeit untersuchen wir die Wirkung des elektro-chemisch aktiven Kations MIII (M = Ti, V, Cr, Mn, Fe, Co, Ni) in der Verbindung LixCa(M,M')F6 auf die Volumenänderung der Struktur während der Lithiierung von x=0 zu x=1. Mit Hilfe der ... ...

    Abstract 26

    31

    In dieser Arbeit untersuchen wir die Wirkung des elektro-chemisch aktiven Kations MIII (M = Ti, V, Cr, Mn, Fe, Co, Ni) in der Verbindung LixCa(M,M')F6 auf die Volumenänderung der Struktur während der Lithiierung von x=0 zu x=1. Mit Hilfe der Dichtefunktionaltheorie (DFT) berechnen wir die Gleichgewichtsvolumina bei verschiedenen Li-Konzentrationen. Die Analyse der elektronischen und magnetischen Grundzustandskonfigurationen und die Berechnung lokaler Strukturparameter zeigen, dass die Gesamtvolumenänderung hauptsächlich von den gegenläufigen Effekten der expandierenden Fluor-Oktaeder um die M-Ionen und einer Verringerung der Abstoßung zwischen Fluor-Ionen bestimmt wird. Die Trends in den Eigenschaften entlang der Periode der 3d-Übergangsmetalle bieten einen Leitfaden für die Entwicklung neuer zero-strain Kathodenmaterialien des Typs LixCa(M,M')F6, d.h. mit Mischbesetzungen auf dem M-Untergitter.
    Keywords Dichtefunktionaltheorie ; DFT ; elektro-chemisch aktives Kation MII ; Strukturparameter ; Li-Konzentration ; Grundzustandskonfigurationen ; DDC::600 Technik ; Medizin ; angewandte Wissenschaften::620 Ingenieurwissenschaften::620 Ingenieurwissenschaften und zugeordnete Tätigkeiten
    Subject code 540
    Language German
    Publishing country de
    Document type Book ; Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Electrostatic treatment of charged interfaces in classical atomistic simulations

    Tao, Cong / Mutter, Daniel / Urban, Daniel / Elsässer, Christian

    2022  

    Abstract: Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model systems ...

    Abstract Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model systems of increasing complexity, both neutral and charged, and with either open or periodic boundary conditions. This allows to correctly interpret results of classical atomistic simulations which are directly affected by the appearance of these potentials. We demonstrate our approach at the example of a strontium titanite supercell containing an asymmetric tilt grain boundary. The formation energies of charged oxygen vacancies and the relaxed interface structure are calculated based on an interatomic rigid-ion potential, and the results are analyzed in consideration of the electrostatic effects.

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    Keywords electrostatic potential ; atomistic simulations ; oxygen vacancy ; grain boundary ; strontium titanate ; rigid-ion model ; classical interatomic potentials
    Subject code 612
    Language English
    Publishing country de
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Book ; Online ; Thesis: Three essays on corporate boards around the world

    Urban, Daniel

    2015  

    Author's details Daniel Urban
    Keywords Board of Directors ; Aufsichtsrat ; Geschlecht ; Geschäftsreisen ; Unternehmensbewertung ; Führungswechsel ; Welt
    Language English ; German
    Size Online-Ressource (XII, 160 Bl.), graph. Darst., Kt.
    Document type Book ; Online ; Thesis
    Thesis / German Habilitation thesis Techn. Univ., Diss.--München, 2015
    Note Mit einer Zsfassung in dt. Sprache ; Enthält eine Einführung und teilweise bereits veröffentlichte Aufsätze
    Database Former special subject collection: coastal and deep sea fishing

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  7. Book ; Online ; Thesis: Three essays on corporate boards around the world

    Urban, Daniel

    2015  

    Author's details Daniel Urban
    Keywords Board of Directors ; Aufsichtsrat ; Geschlecht ; Geschäftsreisen ; Unternehmensbewertung ; Führungswechsel ; Welt
    Language English ; German
    Size Online-Ressource (XII, 160 Bl.), graph. Darst., Kt.
    Document type Book ; Online ; Thesis
    Thesis / German Habilitation thesis Techn. Univ., Diss.--München, 2015
    Note Mit einer Zsfassung in dt. Sprache ; Enthält eine Einführung und teilweise bereits veröffentlichte Aufsätze
    Database Library catalogue of the German National Library of Science and Technology (TIB), Hannover

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  8. Book ; Online ; Thesis: Three essays on corporate boards around the world

    Urban, Daniel

    2015  

    Author's details Daniel Urban
    Keywords Board of Directors ; Aufsichtsrat ; Geschlecht ; Geschäftsreisen ; Unternehmensbewertung ; Führungswechsel ; Welt
    Language English ; German
    Size Online-Ressource (XII, 160 Bl.), graph. Darst., Kt.
    Document type Book ; Online ; Thesis
    Thesis / German Habilitation thesis Techn. Univ., Diss.--München, 2015
    Note Mit einer Zsfassung in dt. Sprache ; Enthält eine Einführung und teilweise bereits veröffentlichte Aufsätze
    Database ECONomics Information System

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  9. Article: Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+

    Mutter, Daniel / Urban, Daniel F / Elsässer, Christian

    Materials (Basel, Switzerland)

    2020  Volume 13, Issue 19

    Abstract: Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations ...

    Abstract Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of the density functional theory (DFT) exhibits well-known systematic errors if applied to oxide compounds containing transition metal elements. In this work, we generalize, reevaluate, and discuss a set of approaches proposed and widely applied in the literature to correct for errors arising from the over-binding of the O
    Language English
    Publishing date 2020-09-26
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2487261-1
    ISSN 1996-1944
    ISSN 1996-1944
    DOI 10.3390/ma13194303
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: A rövidbél-szindróma korszerű sebészi kezelése: autológ rekonstrukció és intestinalis rehabilitáció.

    Urbán, Dániel / Kőnig, Róbert / Cserni, Tamás

    Orvosi hetilap

    2020  Volume 161, Issue 7, Page(s) 243–251

    Abstract: Based on the latest definition, short bowel syndrome is defined as intestinal failure due to the loss of significant small bowel length or function, when the homeostasis and growth can only be maintained with intravenous supplementation of fluid, ... ...

    Title translation Autologous reconstructive surgery and intestinal rehabilitation in the management of short bowel syndrome.
    Abstract Based on the latest definition, short bowel syndrome is defined as intestinal failure due to the loss of significant small bowel length or function, when the homeostasis and growth can only be maintained with intravenous supplementation of fluid, electrolytes and macronutrients. The natural adaptation of the short bowel can only compensate for the loss up to a certain level. According to this, we differentiate (1) acute, (2) prolonged and (3) chronic types of intestinal failure/short bowel syndrome. The most common causes are necrotising enterocolits, intestinal malrotation and volvulus, gastroschisis and ileal atresia. The management of type 3 short bowel syndrome has evolved significantly during the last decades, due to the multidisciplinary approach, hence the survival and quality of life of the patients have improved and transplantation is rarely necessary. Our aim was to review the most important considerations of intestinal rehabilitation, like management of increased gastrin secretion, high output stoma, decreased transit time, central venous lines, enteral and parenteral nutrition and the enhancement of the natural adaptation. We reviewed the former and the latest options of the autologous intestinal reconstructive surgery (AIRS) like the reversed segment, small bowel interposition, ileocaecal valve replacement, bowel lengthening and tailoring (LILT, STEP and SILT), controlled bowel expansion and the latest results with distraction enterogenesis and tissue engineering. Orv Hetil. 2020; 161(7): 243-251.
    MeSH term(s) Humans ; Intestines/transplantation ; Reconstructive Surgical Procedures/methods ; Short Bowel Syndrome/surgery ; Transplantation, Autologous
    Language Hungarian
    Publishing date 2020-02-05
    Publishing country Hungary
    Document type Journal Article ; Review
    ZDB-ID 123879-6
    ISSN 1788-6120 ; 0030-6002
    ISSN (online) 1788-6120
    ISSN 0030-6002
    DOI 10.1556/650.2020.31655
    Database MEDical Literature Analysis and Retrieval System OnLINE

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