Fan S.-TChen Y.-WChen P.-SCHEE-WEE LIU2021-09-022021-09-022020https://www.scopus.com/inward/record.uri?eid=2-s2.0-85093693870&doi=10.1109%2fVLSI-TSA48913.2020.9203682&partnerID=40&md5=7479c640447238a1e2cc18e13126eec5https://scholars.lib.ntu.edu.tw/handle/123456789/580603The origin of the ferroelectricity in HfO2 is considered to be the formation of the non-centrosymmetric polar orthorhombic phase. The double-well energy landscape as a function of the polarization for orthorhombic HfO2 is obtained using density functional computations. Our calculation shows that the orthorhombic HfO2 has the remnant polarization of 66.25 \mathrmC cm -2 and a barrier height of 77.4 meV atom -1 for polarization switching. Two methods (doping with Zr and applying biaxial strain) are theoretically investigated to adjust the ferroelectricity of the orthorhombic HfO2. Moreover, both single- and double-domain HfO2 structures are calculated and discussed in this work. We found the ferroelectricity of HfO2 could be stabilized under tensile strain. ? 2020 IEEE.Calculations; Ferroelectricity; Polarization; Tensile strain; VLSI circuits; Barrier heights; Biaxial strains; Density functional computations; Energy landscape; Non-centrosymmetric; Orthorhombic phase; Polarization switching; Remnant polarizations; Hafnium oxidesconference paper10.1109/VLSI-TSA48913.2020.92036822-s2.0-85093693870