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First-Principles Investigations of Electric Order and Electric Field-Induced Response in Polar and Antipolar Materials.
First-Principles Investigations of Electric Order and Electric Field-Induced Response in Polar and Antipolar Materials.
상세정보
- 자료유형
- 학위논문(국외)
- 기본표목-개인명
- 표제와 책임표시사항
- First-Principles Investigations of Electric Order and Electric Field-Induced Response in Polar and Antipolar Materials.
- 발행, 배포, 간사 사항
- 발행, 배포, 간사 사항
- 형태사항
- 201 p.
- 일반주기
- Source: Dissertations Abstracts International, Volume: 87-04, Section: B.
- 일반주기
- Advisor: Neaton, Jeffrey B.;Tan, Liang Z.
- 학위논문주기
- Thesis (Ph.D.Physics.)--University of California, Berkeley, 2025.
- 요약 등 주기
- 요약Electrically-ordered materials have been studied for centuries and harnessed for technological applications for decades. However, there remain in these materials underexplored physical properties, open design problems, and unanswered fundamental questions about the nature of microscopic polar order. In this dissertation, we present advances in the discovery and characterization of (anti)polar materials using ab initio electronic structure methods.We begin by performing a high-throughput search for novel antiferroelectrics in the Materials Project database. We explore methods of identifying microscopic antipolar order in our antiferroelectric candidates, demonstrating that local dipoles may be assigned to well-defined structural motifs as well as individual ions. We show that some thin-film antiferroelectrics (including but not limited to the prototypical system PbZrO3) are capable of producing electromechanical strains which are enhanced, rather than suppressed, by substrate clamping.We then explore a variety of unique phenomena and applications of polar materials. We investigate the effects of antisite disorder on the stability and polarization of a new phase of BiInO3. We propose polar apatites as potential high-performance target materials for the phonon-based direct detection of dark matter. We conduct a search for polar semiconductors whose electronic band structures are compatible with spontaneous phonon-mediated exciton dissociation. Finally, we analyze the distribution of photon polarization-dependent optical zeros throughout the Brillouin zone of the simple wurtzite semiconductor GaN and comment on the potential relationship to the shift current response.In closing, we suggest directions for further research into electrically-ordered materials, including the expansion of materials discovery efforts, explorations of strain or defect engineering, and continued investigation into the meaning of local polar order.
- 주제명부출표목-일반주제명
- 주제명부출표목-일반주제명
- 주제명부출표목-일반주제명
- 주제명부출표목-일반주제명
- 비통제 색인어
- 비통제 색인어
- 비통제 색인어
- 비통제 색인어
- 비통제 색인어
- 부출표목-단체명
- 기본자료저록
- Dissertations Abstracts International. 87-04B.
- 전자적 위치 및 접속
- 원문정보보기
MARC
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■020 ▼a9798293893065
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■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a530
■1001 ▼aBanyas, Ella C.
■24510▼aFirst-Principles Investigations of Electric Order and Electric Field-Induced Response in Polar and Antipolar Materials.
■260 ▼a[S.l.]▼bUniversity of California, Berkeley. ▼c2025
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a201 p.
■500 ▼aSource: Dissertations Abstracts International, Volume: 87-04, Section: B.
■500 ▼aAdvisor: Neaton, Jeffrey B.;Tan, Liang Z.
■5021 ▼aThesis (Ph.D.Physics.)--University of California, Berkeley, 2025.
■520 ▼aElectrically-ordered materials have been studied for centuries and harnessed for technological applications for decades. However, there remain in these materials underexplored physical properties, open design problems, and unanswered fundamental questions about the nature of microscopic polar order. In this dissertation, we present advances in the discovery and characterization of (anti)polar materials using ab initio electronic structure methods.We begin by performing a high-throughput search for novel antiferroelectrics in the Materials Project database. We explore methods of identifying microscopic antipolar order in our antiferroelectric candidates, demonstrating that local dipoles may be assigned to well-defined structural motifs as well as individual ions. We show that some thin-film antiferroelectrics (including but not limited to the prototypical system PbZrO3) are capable of producing electromechanical strains which are enhanced, rather than suppressed, by substrate clamping.We then explore a variety of unique phenomena and applications of polar materials. We investigate the effects of antisite disorder on the stability and polarization of a new phase of BiInO3. We propose polar apatites as potential high-performance target materials for the phonon-based direct detection of dark matter. We conduct a search for polar semiconductors whose electronic band structures are compatible with spontaneous phonon-mediated exciton dissociation. Finally, we analyze the distribution of photon polarization-dependent optical zeros throughout the Brillouin zone of the simple wurtzite semiconductor GaN and comment on the potential relationship to the shift current response.In closing, we suggest directions for further research into electrically-ordered materials, including the expansion of materials discovery efforts, explorations of strain or defect engineering, and continued investigation into the meaning of local polar order.
■590 ▼aSchool code: 0028.
■650 4▼aCondensed matter physics.
■650 4▼aPhysics.
■650 4▼aMaterials science.
■650 4▼aComputational physics.
■653 ▼aAntiferroelectrics
■653 ▼aDensity functional theory
■653 ▼aElectromechanical response
■653 ▼aPolar materials
■653 ▼aAntipolar materials
■690 ▼a0611
■690 ▼a0794
■690 ▼a0216
■690 ▼a0605
■71020▼aUniversity of California, Berkeley▼bPhysics.
■7730 ▼tDissertations Abstracts International▼g87-04B.
■790 ▼a0028
■791 ▼aPh.D.Physics.
■792 ▼a2025
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17359359▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
