Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Publication
Articles 1 - 4 of 4
Full-Text Articles in Physical Sciences and Mathematics
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Salai C. Ammal
Combinatorial chemistry has been developed as an experimental method where it is possible to synthesize hundreds of samples all at once and examine their properties. Recently, we introduced the concept of combinatorial approach to computational chemistry for material design and proposed a new method called `a combinatorial computational chemistry'. In this approach, the effects of large number of dopants, substrates, and buffer layers on the structures, electronic states, and properties of metal oxide electronics material is estimated systematically using computer simulations techniques, in order to predict the best dopant, substrate, and buffer layer for each metal oxide electronics materials.
Euknatao5: Crystal Growth, Structure And Photoluminescence Property, Irina Roof, Mark Smith, Sangmoon Park, Hans Conrad Zur Loye
Euknatao5: Crystal Growth, Structure And Photoluminescence Property, Irina Roof, Mark Smith, Sangmoon Park, Hans Conrad Zur Loye
Hans Conrad zur Loye
The synthesis, structure determination, and intrinsic luminescent properties of a new tantalate, EuKNaTaO5, are reported. Single crystals of the title compound were grown out of a reactive KOH/NaOH eutectic melt. Luminescence in many materials is activated by doping a rare earth cation into the solid matrix; we report undoped, all-rare earth EuKNaTaO5, which exhibits bright orange room temperature photoluminescence.
Crystal Growth And Structure Determination Of Novel Barium Rhodates: Stepping Stones Towards 2h-Barho3, Katherine Stitzer, Ahmed Abed, Jacques Darriet, Hans Conrad Zur Loye
Crystal Growth And Structure Determination Of Novel Barium Rhodates: Stepping Stones Towards 2h-Barho3, Katherine Stitzer, Ahmed Abed, Jacques Darriet, Hans Conrad Zur Loye
Hans Conrad zur Loye
Single crystals of two new barium rhodates were grown from a molten potassium carbonate flux. The new rhodates, Ba11Rh10O30 and Ba32Rh29O87, are structurally related to the 2H-hexagonal perovskite structure and are characterized by pseudo one-dimensional chains of alternating face-sharing trigonal prisms and octahedra. The structures of Ba11Rh10O30 and Ba32Rh29O87 were solved using the 4D superspace group approach in Jana2000. Ba11Rh10O30, with a repeat of nine RhO6 octahedra followed by one RhO6 …
Growth Of Sr6Rh5O15 Single Crystals From High Temperature Solutions: 1. Structure Determination Using The Traditional 3d And The 4d Superspace Group Methods. 2. Magnetic Measurements On Oriented Single Crystals, Katherine Stitzer, Ahmed Abed, Jacques Darriet, Hans Conrad Zur Loye
Growth Of Sr6Rh5O15 Single Crystals From High Temperature Solutions: 1. Structure Determination Using The Traditional 3d And The 4d Superspace Group Methods. 2. Magnetic Measurements On Oriented Single Crystals, Katherine Stitzer, Ahmed Abed, Jacques Darriet, Hans Conrad Zur Loye
Hans Conrad zur Loye
Single crystals of Sr6Rh5O15 were grown from a molten potassium carbonate flux. The structure was solved by both the traditional 3-D crystallographic approach and the 4-D superspace group approach using JANA2000. Both methods produced an equivalent structure determination, thereby confirming the 4-D superspace group approach as an effective structure solution method for 3-D commensurate composite structures. Sr6Rh5O15 corresponds to the n = 1, m = 1 member of the A3n+3mA‘nB3m+nO9m+6n family of 2H hexagonal …