Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Author "Maier, Joachim"

Now showing items 1-10 of 10

    • Analysis of self-trapped hole mobility in alkali halides and metal halides 

      Popov, Anatoli I.; Kotomin, Eugene A.; Maier, Joachim (Elsevier B.V., 2017)
      The small radius hole polarons (self-trapped holes (STH) known also as the Vk centers) are very common color centers observed in numerous alkali halides and alkaline-earth halides. Their mobility controls the rate of ...

    • Anomalous Kinetics of Diffusion-Controlled Defect Annealing in Irradiated Ionic Solids 

      Kotomin, Eugene; Kuzovkov, Vladimir; Popov, Anatoli; Maier, Joachim; Vila, Rafael (American Chemical Society, 2018)
      The annealing kinetics of the primary electronic F-type color centers (oxygen vacancies with trapped one or two electrons) is analyzed for three ionic materials (Al2O3, MgO, and MgF2) exposed to intensive irradiation by ...

    • Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations 

      Fuks, David; Gryaznov, Denis; Kotomin, Eugene; Chesnokov, Andrew; Maier, Joachim (Elsevier B.V., 2018)
      Tb-doped CeO2 (ceria) is a promising mixed conductor for oxygen permeation membranes and reversible oxygen sorbents. To predict solubility of Tb ions in ceria for a wide range of concentrations, density functional theory ...

    • First principles calculations of oxygen reduction reaction at fuel cell cathodes 

      Kotomin, Eugene A.; Mastrikov, Yuri A.; Merkle, Rotraut; Maier, Joachim (Elsevier B.V., 2020)
      The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3-type materials ...

    • First-principles calculations of iodine-related point defects in CsPbI3 

      Evarestov, Robert A.; Senocrate, Alessandro; Kotomin, Eugene A.; Maier, Joachim (Royal Society of Chemistry, 2019)
      We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the ...

    • Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO3-δPerovskites Studied by Density Functional Theory 

      Hoedl, Maximilian F.; Gryaznov, Denis; Merkle, Rotraut; Kotomin, Eugene A.; Maier, Joachim (American Chemical Society, 2020)
      Protonic-electronic mixed-conducting perovskites are relevant as cathode materials for protonic ceramic fuel cells (PCFCs). In the present study, the relation between the electronic structure and the thermodynamics of ...

    • On the Way to Optoionics 

      Senocrate, Alessandro; Kotomin, Eugene; Maier, Joachim (Wiley Blackwell, 2020)
      Based on the recent finding of significant ion conduction enhancement in iodide perovskites upon illumination, the potential of an emerging field ‘opto-ionics’ – that we define in parallelism to ‘opto-electronics’ – is ...

    • Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes 

      Mastrikov, Yuri A.; Merkle, Rotraut; Kotomin, Eugene A.; Kuklja, Maija M.; Maier, Joachim (Royal Society of Chemistry, 2018)
      The results of first principles calculations of oxygen vacancy and oxygen adsorbate concentrations are analyzed and compared for the polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 fuel cell cathode materials. ...

    • Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study 

      Heifets, Eugene; Kotomin, Eugene A.; Bagaturyants, A. A.; Maier, Joachim (Royal Society of Chemistry, 2017)
      BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1-xSrxFeO3-δ and Bi1-xSrxFe1-yCoyO3-δ solid solutions in intermediate temperature cathodes of oxide ...

    • Use of site symmetry in supercell models of defective crystals: Polarons in CeO2 

      Évarestov, Robert A.; Gryaznov, D.; Arrigoni, Marco; Kotomin, Eugene A.; Chesnokov, Andrei; Maier, Joachim (Royal Society of Chemistry, 2017)
      In supercell calculations of defective crystals, it is common to place a point defect or vacancy in the atomic position with the highest possible point symmetry. Then, the initial atomic structure is often arbitrary distorted ...