First principles study of the structural phase transformation of $HfO_2$ under pressure$HfO_2$의 압력에 따른 구조적 상전이에 대한 제일 윈리 연구

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dc.contributor.advisorChang, Kee-Joo-
dc.contributor.advisor장기주-
dc.contributor.authorKang, Joon-Goo-
dc.contributor.author강준구-
dc.date.accessioned2011-12-14T07:57:28Z-
dc.date.available2011-12-14T07:57:28Z-
dc.date.issued2003-
dc.identifier.urihttp://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=179985&flag=dissertation-
dc.identifier.urihttp://hdl.handle.net/10203/48634-
dc.description학위논문(석사) - 한국과학기술원 : 물리학과, 2003.2, [ iii, 24 p. ]-
dc.description.abstractWe investigate the phase transformation of $HfO_2$ under hydrostatic pressure through first-principles pseudopotentials calculations. Total energies are calculated within the local-density-functional approxination (LDA) and the generalized gradient approximation(GGA). We find that with increasing pressure, $HfO_2$ undergoes a series of structural transformation from monoclinic to orthorhombic-I and then to orthorhombic-II consistent with experiments. The calculated transition pressures within GGA are in good agreement with the measured values. We study the spatial charge distributions to figure out what makes transition pressures increase within GGA. We also investigate the electronic structure of $HfO_2$, a wide bandgap ionic insulator.eng
dc.languageeng-
dc.publisher한국과학기술원-
dc.subject구조적 상전이-
dc.subject하프늄옥싸이드-
dc.subjectab initio-
dc.subjectpressure-induced phase transition-
dc.titleFirst principles study of the structural phase transformation of $HfO_2$ under pressure-
dc.title.alternative$HfO_2$의 압력에 따른 구조적 상전이에 대한 제일 윈리 연구-
dc.typeThesis(Master)-
dc.identifier.CNRN179985/325007-
dc.description.department한국과학기술원 : 물리학과, -
dc.identifier.uid020013014-
dc.contributor.localauthorKang, Joon-Goo-
dc.contributor.localauthor강준구-
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