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First Principles Study of Electronic...

Ball, Molly.

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First Principles Study of Electronic and Magnetic Structures in Double Perovskites.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	First Principles Study of Electronic and Magnetic Structures in Double Perovskites./
作者:	Ball, Molly.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2017,
面頁冊數:	182 p.
附註:	Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.
Contained By:	Dissertation Abstracts International78-10B(E).
標題:	Chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10610131
ISBN:	9781369838657

First Principles Study of Electronic and Magnetic Structures in Double Perovskites.
Ball, Molly.

First Principles Study of Electronic and Magnetic Structures in Double Perovskites. - Ann Arbor : ProQuest Dissertations & Theses, 2017 - 182 p.

Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.

Thesis (Ph.D.)--The Ohio State University, 2017.

At present, electronic devices are reaching their storage and processing limit causing a major push to find materials that can be used in the next generation of devices. Double perovskites with A2BB'O 6 stoichiometry form one of the leading classes of materials currently being studied as a potential candidate because of their extremely wide range and tunability of functional properties, along with economic and highly scalable synthesis routes. Having a thorough understanding of their electronic and magnetic structure and their dependence on composition and local structure is the basis for targeted development of novel and optimized double perovskites. While the body of knowledge and rules within the field of materials chemistry has enabled many previous discoveries, recent developments within density functional theory (DFT) allow by now a rather realistic description of the electronic and magnetic properties of materials and especially identification of their origin from geometry and orbital structure.

ISBN: 9781369838657Subjects--Topical Terms:

516420
Chemistry.

First Principles Study of Electronic and Magnetic Structures in Double Perovskites.
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500 $a Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.
500 $a Adviser: Wolfgang Windl.
502 $a Thesis (Ph.D.)--The Ohio State University, 2017.
520 $a At present, electronic devices are reaching their storage and processing limit causing a major push to find materials that can be used in the next generation of devices. Double perovskites with A2BB'O 6 stoichiometry form one of the leading classes of materials currently being studied as a potential candidate because of their extremely wide range and tunability of functional properties, along with economic and highly scalable synthesis routes. Having a thorough understanding of their electronic and magnetic structure and their dependence on composition and local structure is the basis for targeted development of novel and optimized double perovskites. While the body of knowledge and rules within the field of materials chemistry has enabled many previous discoveries, recent developments within density functional theory (DFT) allow by now a rather realistic description of the electronic and magnetic properties of materials and especially identification of their origin from geometry and orbital structure.
520 $a This thesis details computational work based on DFT within several collaborative studies to better understand the electronic and magnetic properties of double perovskites and related materials that show promise for future use in multifunctional devices. First, we will begin with a general introduction to the double perovskite structure, their properties, and the computational methods used to study them. In the next section, we will look at the case of the antiferromagnetic, insulating double perovskite Sr2CoOsO6, where measurements showed that the transition metal ions in the two sublattices undergo magnetic ordering independently of each other, indicating weak magnetic short-range coupling and a dominance of longer-range interactions, which has previously not been observed. Here, we performed DFT calculations to extract the exchange strengths between the ions and explain this unique dominance of the long-range interactions.
520 $a Then, we will look at studies done on thin films of Sr2CrReO 6, where our experimental collaborators found extraordinarily large anisotropy fields and record-breaking strain-tunable magnetocrystalline anisotropy (MCA). We employed first principles calculations that examine the dependence of MCA on strain and could identify orbital magnetism on the Re atoms as the origin of this unique phenomenon.
520 $a In the last section, we introduce double perovskites as novel lead-free halide solar cell materials, with current focus on Cs2AgBiBr 6 and Cs2AgBiCl6. While organic Pb based halides that can be synthesized without expensive clean rooms have achieved within record time efficiencies that rival that of traditional semiconductor based materials, creating quite a buzz within the field of photovoltaics, their Pb content and lacking air stability represented severe roadblocks towards market introduction. Here, we show with band structure calculations that spin-orbit coupling is a much more dominant interaction than in traditional semiconductors and thus needs to be considered when designing novel materials for maximum efficiency. The results of this study have given momentum to investigate additional halides double perovskites.
520 $a Finally, we will summarize and discuss the importance of computational modeling in order to explore the wide and to date little explored composition space of double perovskites, one of the currently most promising materials classes for novel devices with unique and extremely tunable properties.
590 $a School code: 0168.
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