Ab initio Electronic Structure Calculations of LaBO3 (B= Cr, Mn and Fe) Perovskites

Afal Geniş, Ayşegül
Aydınol, Mehmet Kadri
2nd International Symposium on Materials for Energy Storage and Conversion (26 - 28 Eylül 2017)


Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
Aydınol, Mehmet Kadri; Ceder, Gerbrand; Cho, Kang; Joannopoulos, John (1997-07-15)
A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial c...
AB initio investigation of the nanotribological properties of the h-BN/h-BN and the h-BN/Au(111) interfaces
Baksi, Merve; Toffoli, Hande; Department of Physics (2019)
As the size of the systems reduces due to the advances in fabrication techniques, materials properties that apply at macroscopic scale start to lose their validity. As a reflection of this, friction at the atomic scale does not obey the macroscopic Da Vinci-Amontons’ description. Each interface that experiences losses due to friction therefore requires a separate examination. A particularly intensely studied class of materials from a nanotribological point of view is the two-dimensional networks. In addition...
Ab initio mechanical response: Internal friction and structure of divacancies in silicon
Toffoli, Hande; Arias, TA (American Physical Society (APS), 2005-01-01)
This Letter introduces an ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for the prediction of the internal friction associated with divacancy defects and give the first ab initio value for this quantity in silicon. Finally, making a connection with defect alignment studies, we give the first unambiguous resolution of the debate surrounding ab initio verification of the ground-sta...
Ab initio modelling and investigation of the effects of magnesium oxide surface modifications on single atom catalysis systems
Kallem, Aydoğa; Toffoli, Hande; Canbay, Cahit; Department of Micro and Nanotechnology (2023-1-23)
An emerging technology, namely Single Atom Catalysts (SACs) have the potential to bridge the positive characteristics of both heterogenous and homogenous catalysts. In order to create more efficient SACs, it is necessary to understand the metal support interaction (MSI) at the molecular level, which seriously affects the performance of SACs. In this study, the effects of surface modifications on the catalytic performance of SACs were examined via Density Functional Theory (DFT) to gain a deeper understandin...
Ab initio Molecular Dynamics Characterization of La based Perovskite Type Oxides for Metal Air Cell Cathodes
Afal Geniş, Ayşegül; Aydınol, Mehmet Kadri (null; 2016-04-01)
Oxygen reduction reaction (ORR) catalytic activities have been of great scientific importance for extensive studies in energy storage technologies, specifically in metal-air batteries. Metal-air batteries are promising for future applications of especially electrical vehicles due to the utilization of oxygen from the air as one of the battery’s main components. Kinetic performance of the electrochemical reaction taking place in these batteries mainly depends on the reduction of oxygen at the cathode. Differ...
Citation Formats
A. Afal Geniş and M. K. Aydınol, “Ab initio Electronic Structure Calculations of LaBO3 (B= Cr, Mn and Fe) Perovskites,” presented at the 2nd International Symposium on Materials for Energy Storage and Conversion (26 - 28 Eylül 2017), Nevşehir, Türkiye, 2017, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/84576.