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dc.contributor.advisorSingh, Abhishek Kumar
dc.contributor.authorJuneja, Rinkle
dc.date.accessioned2020-12-01T06:30:48Z
dc.date.available2020-12-01T06:30:48Z
dc.date.submitted2019
dc.identifier.urihttps://etd.iisc.ac.in/handle/2005/4699
dc.description.abstractIn summary, we have performed first-principles calculations to study the topological phase transitions in chalcopyrite compounds as a function of hydrostatic pressure. These compounds are topological insulators in the native phase with an inverted band order around BZ center. Upon hydrostatic compression, there is a transition from nontrivial TI phase to a Dirac semimetallic state at a critical pressure. Further increase in pressure drives the materials into a trivial semiconductors along with normal ordering of bands. Different quantum phases are characterized by topological invariants as well as surface states. These quantum phase transitions are further validated by model calculations based on L¨uttinger Hamiltonian, which unravels the critical role played by pressure-induced anisotropy of frontier bands in driving the phase transitions. Such a manoeuvre between various topological phases by hydrostatic pressure can stimulate the search for TQPTs in future experimentsen_US
dc.language.isoen_USen_US
dc.relation.ispartofseries;G29590
dc.rightsI grant Indian Institute of Science the right to archive and to make available my thesis or dissertation in whole or in part in all forms of media, now hereafter known. I retain all proprietary rights, such as patent rights. I also retain the right to use in future works (such as articles or books) all or part of this thesis or dissertationen_US
dc.subjecttopological phase transitionsen_US
dc.subjectchalcopyrite compoundsen_US
dc.subjectDirac semimetallicen_US
dc.subject.classificationResearch Subject Categories::NATURAL SCIENCES::Chemistry::Other chemistryen_US
dc.titleAccelerated search for thermoelectric and topological materials using first-principles and machine learningen_US
dc.typeThesisen_US
dc.degree.namePhDen_US
dc.degree.levelDoctoralen_US
dc.degree.grantorIndian Institute of Scienceen_US
dc.degree.disciplineFaculty of Scienceen_US


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