Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "DFT"

Now showing items 1-13 of 13

    • 2d slab models of nanotubes based on tetragonal tio2 structures: Validation over a diameter range 

      Lisovski, Oleg; Piskunov, Sergei; Bocharov, Dmitry; Kenmoe, Stephane (Multidisciplinary Digital Publishing Institute (MDPI), 2021)
      One-dimensional nanomaterials receive much attention thanks to their advantageous properties compared to simple, bulk materials. A particular application of 1D nanomaterials is pho-tocatalytic hydrogen generation from ...

    • 2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range 

      Lisovski, Oleg; Piskunov, Sergei; Bocharov, Dmitry; Kenmoe, Stéphane (Elsevier B.V., 2020)
      Currently a lot of attention is paid to 1D nanomaterials due to their advantages in comparison to bulk materials. They offer broad possibilities of application, including photocatalytic water splitting. Simulations of water ...

    • AB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applications 

      Piskunov, Sergei; Zhukovskii, Y.F.; Sokolov, M.N.; Kleperis, Janis (Sciendo, 2018)
      Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H 2 O and CO 2 to produce carbon and hydrogen, respectively, can ...

    • Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals 

      Usseinov, A.; Koishybayeva, Zh.; Platonenko, Aleksandrs; Akilbekov, A.; Purans, Juris; Pankratov, Vladimir; Suchikova, Y.; Popov, Anatoli I. (Sciendo, 2021)
      Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2O3 crystal using the B3LYP hybrid exchange-correlation ...

    • Co-doping with boron and nitrogen impurities in T-carbon 

      Tian, Zhenwei; Cui, Xiaoqian; Tian, Jiakun; Cui, Muchen; Jin, Li; Jia, Ran; Eglitis, Roberts I. (Elsevier B.V., 2020)
      Previously, Ren et al. [Chem. Phys. 518, 69–73, 2019] reported the failure of Boron-Nitrogen (B-N) co-doping as inter B-N bond in T-carbon. In present work, a B-N atom pair is introduced in T-carbon as p-n co-dopant to ...

    • Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies 

      Krasnenko, Veera; Platonenko, Alexander; Liivand, Aleksandr; Rusevich, Leonid L.; Mastrikov, Yuri A.; Zvejnieks, Guntars; Sokolov, Maksim; Kotomin, Eugene A. (MDPI, 2023)
      While the bulk strontium titanate (STO) crystal characteristics are relatively well known, ultrathin perovskites’ nanostructure, chemical composition, and crystallinity are quite complex and challenging to understand in ...

    • Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study 

      Mastrikov, Yuri A.; Gryaznov, Denis; Sokolov, Maksim N.; Zvejnieks, Guntars; Popov, Anatoli I.; Eglitis, Roberts I.; Kotomin, Eugene A.; Ananyev, Maxim V. (MDPI, 2022)
      The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by ...

    • Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling 

      Mastrikov, Yuri A.; Gryaznov, Denis; Zvejnieks, Guntars; Sokolov, Maksim N.; Putniņa, Māra; Kotomin, Eugene A. (MDPI, 2022)
      Sr-doped lanthanum scandate La1−xSrxScO3−δ (LSS) is a promising perovskite-type material for electrochemical applications such as proton conductors. Oxygen vacancy is a common defect in ABO3-type perovskites. It controls ...

    • Theoretical Study on (n,n)-Nanotubes Rolled-up from B/N Substituted Me-Graphene 

      Luo, Hong-Chao; Li, Feng-Yin; Zhang, Ya-Nan; Zhang, Hong-Xing; Eglitis, Roberts I.; Jia, Ran (MDPI, 2023)
      In this work, the (𝑛,𝑛) -type nanotube systems rolled up from the B/N substituted Me-graphene (i.e., Me-CBNT and Me-CNN, respectively) were investigated with the aid of the density functional theory (DFT). Due to the ...

    • Theoretical study on hydrogen storage capacity of expanded h-BN systems 

      Fu, Peng; Wang, Jing; Jia, Ran; Bibi, Shamsa; Eglitis, Roberts; Zhang, Hongxing (Elsevier, 2017)
      In this work, the hydrogen storage capacity of the expanded hexagonal Boron Nitride (eh-BN) systems has been presented. We have employed a new equation of state (EOS) for hydrogen gas to figure out the hydrogen density ...

    • Vacancy defects in Ga2O3: First-principles calculations of electronic structure 

      Usseinov, Abay; Koishybayeva, Zhanymgul; Platonenko, Alexander; Pankratov, Vladimir; Suchikova, Yana; Akilbekov, Abdirash; Zdorovets, Maxim; Purans, Juris; Popov, Anatoli I. (Multidisciplinary Digital Publishing Institute (MDPI), 2021)
      First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2 O3 crystals. Hybrid exchange– correlation functional B3LYP within the ...

    • Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum 

      Krasnenko, Vera; Rusevich, Leonid L.; Platonenko, Aleksander; Mastrikov, Yuri A.; Sokolov, Maksim; Kotomin, Eugene A. (MDPI, 2022)
      Various photocatalysts are being currently studied with the aim of increasing the photocatalytic efficiency of water splitting for production of hydrogen as a fuel and oxygen as a medical gas. A noticeable increase of ...

    • Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study 

      Sokolov, Maksim; Mastrikov, Yuri A.; Zvejnieks, Guntars; Bocharov, Dmitry; Kotomin, Eugene A.; Krasnenko, Veera (Multidisciplinary Digital Publishing Institute (MDPI), 2021)
      Recent experimental findings suggest that strontium titanate SrTiO3 (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and ...