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Showing 1 to 7 of 7 for “"high pressure phases"”.
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Electronic band structures for normal and high pressure phases of II-VI compounds
Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-16T14:51:46Z No. of bitstreams: 1 1982_boettger.pdf: 4204271 bytes, checksum: dee343abaff59524a746e9ec4a9a6855 (MD5)
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A quantum Monte Carlo study of the high-pressure phases of solid hydrogen
… We have applied these Monte Carlo methods to the high pressure phases of solid hydrogen to elucidate those parts of the phase diagram where experimental results are inconclusive or lacking. The method allows us to treat both electrons and protons as quantum particles by incorporating them in the …
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A quantum Monte Carlo study of the high pressure phases of solid hydrogen
Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-04-26T16:48:37Z Item is restricted indefinitely.
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Multiscale ab initio approaches to materials physics
… approximation to perform calculations on high-pressure phases of boron.
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Emergent Critical Phases in Strongly Correlated Low-Dimensional Magnetic Systems
… the exploration of a relatively unexploited and highly fertile collection of van der Waals magnetic insulators known as transition metal phosphorous trichalcogenides, denoted as *TM*P*X*<sub>3</sub> (*TM* = Mn, Fe, Ni, *X* = S, Se). These compounds have proven to be ideal examples where …
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Exploration of High-Pressure Electride, Polymorphic Transformations, and Superconducting Clathrate Frameworks
The exponential growth of high-performance computing resources has transformed first-principles modeling into a cornerstone of condensed matter research. Today, large-scale density-functional theory calculations, accelerated by machine-learned interatomic potentials and high-throughput workflows, …
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Symmetry in Crystal Structure Prediction
… landscapes of unknown systems and predict stable phases with confidence. Having determined the structure of a material, many useful material properties, such as hardness, ionic conductivity and optical absorption spectra can then be calculated in a routine fashion. In this thesis, the ab initio …