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PHASE TRANSITIONS, METALLIZATION, SUPERCONDUCTIVITY and MAGNETIC ORDERING in DENSE CARBON DISULFIDE and CHEMICAL ANALOGS by LIYA

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PHASE TRANSITIONS, METALLIZATION, SUPERCONDUCTIVITY and MAGNETIC ORDERING in DENSE CARBON DISULFIDE and CHEMICAL ANALOGS by LIYA PHASE TRANSITIONS, METALLIZATION, SUPERCONDUCTIVITY AND MAGNETIC ORDERING IN DENSE CARBON DISULFIDE AND CHEMICAL ANALOGS By LIYANAGAMAGE RANGANATH PRABASHWARA DIAS A dissertation submitted in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY WASHINGTON STATE UNIVERSITY Department of Physics and Astronomy July 2013 i To the Faculty of Washington State University: The members of the Committee appointed to examine the dissertation of LIYANAGAMAGE RANGANATH PRABASHWARA DIAS find it satisfactory and recommend that it be accepted. ________________________________________ Choong-Shik Yoo, Ph.D., Chair ________________________________________ Matthew D. McCluskey, Ph.D. ________________________________________ Gary S. Collins, Ph.D. ii ACKNOWLEDGEMENTS I am deeply indebted to my advisor, Prof. Choong-Shik Yoo, more than he knows. His constant encouragement, support, and invaluable suggestions made me to grow into the researcher I wanted to be. He has been everything that one would want in an advisor. His unparalleled knowledge of the subject has always inspired me. He tolerated the mistakes I made and devoted a lot of time to answer my questions, often from the most basic principles. His guidance was indispensable for the successful completion of my research project. He showed me different ways to approach a research problem and the need of being persistent to accomplish the goal. He taught me how to write manuscripts with special emphasis on the organization, and effective communication of the main message, as well as how to prepare presentations. I am very grateful to him and will not be able to pay back the debt I owe him. I can only say ‘Thank you’, from the very depth of my heart. I would also like to thank my dissertation committee, Prof. Matthew D. McCluskey and Prof. Gary Collins for their invaluable and helpful suggestions. I offer my sincere thanks to Dr. Mathew Debessai, an excellent scientist and a great friend, for teaching me high pressure experiments. It has been a privilege to work with him. I cannot thank him enough for his constant advice, encouragement, and discussions. I would like to extend my gratitude to Dr. Minseob Kim for many informative discussions, help with x-ray diffraction analysis and band structure calculations. I am also grateful to Dr. Viktor V. Struzhkin, for generously donating his time, equipment and expertise to make the magnetic susceptibility measurement possible. I would like to acknowledge Prof. John Tse for the work on the theoretical calculations for CS2. I am particularly grateful to the Director of the Institute for Shock Physics, Dr. iii Yogendra Gupta, for introducing me to the research at the Institute for Shock Physics and providing insight into choosing one’s area of research. My sincere thanks also goes to my co-workers of the Yoo group past and present with whom I have had the opportunity to work, Dr. Jing-Yin Chen, for her assistance with scientific software, Dr. Amartya Sengupta, for his expertise to align the Raman system, Dr. Haoyan Wei, and my fellow graduate students, especially Gustav Borstad, for very exciting discussions on physics and many fine cups of coffee. I thank the engineering and administrative staff of the Institute for Shock Physics, especially Kurt Zimmerman for his technical assistance and behind-the-scenes of work. I am very grateful for the help of the administrative staff in the Department of Physics, especially Sabreen Dodson for her commitment to my well being. I am also indebted to Sheila Heyns and the administrative staff of the Institute for Shock Physics for excellent assistance through out all the paperwork associated with my graduate research work. Most of all, I would like to render my deepest gratitude to my mother and late father, Champika Dias and Bandula Dias, for their continued support and encouragement; providing me a solid foundation in life, sending me care packages when I thought the end would never be in sight, sharing my childhood stories when I needed a laugh, and listening to me when the stresses of life became overwhelming. Without such a foundation, I would not be where I am today. Special thanks to my brother, Sathsara, for helping me step back from the details and see the bigger picture. Also, I thank my little sister Ridma for her constant support, and Savindya, for her continued support, encouragement, and for the assistance in formatting equations for my dissertation. Finally, I am thankful to my friends spread across the globe especially Dr. Prasad Hemantha, a great teacher as well as a great friend, who showed me the beauty of physics; iv without his endless support and encouragement when I was an undergraduate student I would not stand where I am today. v PHASE TRANSITIONS, METALLIZATION, SUPERCONDUCTIVITY AND MAGNETIC ORDERING IN DENSE CARBON DISULFIDE AND CHEMICAL ANALOGS Abstract by Liyanagamage Ranganath Prabashwara Dias, Ph.D. Washington State University July 2013 Chair: Choong-Shik Yoo Under high pressure, simple molecular solids transform into non-molecular (extended) solids as compression energies approach those of strong covalent bonds in constituent chemical species, often with advanced mechanical, optical, electronic, and magnetic properties. The primary goal of this research is to investigate the pressure-induced molecular to nonmolecular solids, via discoveries of new states, structures, fundamental properties, and novel phenomena in carbon disulfide and its chemical analogs under extreme conditions of pressure and temperature. Spectral, structural, resistance, and theoretical evidences show simple molecular CS2 undergoes transformations to an insulating black polymer with three-fold carbon atoms at ~9 GPa, to a semiconducting polymer above 30 GPa, and finally to a metallic solid above 50 GPa. The metallic phase is a highly disordered 3D network structure with four-fold carbon atoms. Based on first-principles calculations, we consider two plausible structures for the metallic phase: α-chalcopyrite and tridymite, both exhibiting metallic ground states. Remarkably, low-temperature, dense CS2 not only becomes metallic, but also shows the coexistence of superconductivity and spin-fluctuations. This is the first such observation of vi superconductivity in simple diamagnetic molecular solids like CS2 at high pressure. The superconductivity in CS2 arises from a highly disordered state at a relatively high transition temperature of ~6.2 K and is, interestingly, preceded by a magnetic ordering transition at ~45.2 K. Based on the x-ray scattering data, we suggest that the local structure changes from tetrahedral to octahedral and the associated spin-fluctuations are responsible for the observed magnetic ordering and superconductivity. A number of related molecular analogs and main group IV disulfides were also studied at high pressure and revealed systematic trends. The above-mentioned findings are important for understanding novel properties of 3D extended solids, the nature of interactions and chemical bonds, and fundamental rules of high- pressure physics and chemistry. The discovery of superconductivity in CS2 is significant for applications and justifies a search for other potential high Tc superconductors composed of low-Z 3D network structures with high phonon frequencies. This is unlike other, more typical, organic superconductors of charge-transferred salts or metal-doped carbons and, most certainly, will stimulate future experimental and theoretical studies. vii TABLE OF CONTENTS Page ACKNOWLEDGEMENTS.......................................................................................................... iii ABSTRACT ................................................................................................................................... vi LIST OF TABLES ......................................................................................................................... xi LIST OF FIGURES ...................................................................................................................... xii CHAPTERS .................................................................................................................................... 1 1. Introduction ............................................................................................................................. 1 1.1 High Pressure Science ...................................................................................................... 1 1.2 Motivation ........................................................................................................................ 4 1.2.1 Simple Molecular Solids ................................................................................................ 4 1.3 Example of Pressure-Induced Transformations in Oxygen and Carbon Dioxide ............ 7 1.4 Outline of the Dissertation .............................................................................................. 13 2. Scientific Background ........................................................................................................... 14 2.1 Electron Delocalization .................................................................................................. 14 2.1.1 Molecular to Non-molecular Transition ..................................................................... 14 2.1.2 What is a Metal? ............................................................................................................ 17 2.1.3 Mott Insulator-Metal Transition .................................................................................
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