Theoretical investigation of phase transitions in hafnia

ORAL

Abstract

Transition metal (TM) oxides find applications in ceramics, catalysis and semiconductor technology. In particular, hafnium dioxide or hafnia will succeed silica as a gate dielectric in advanced CMOS devices. However, the thermodynamics properties of thin TM oxide films are not well understood, despite their technological importance. Studying the details of phase transitions in hafnia experimentally is difficult due to their extremely high temperature. We have studied theoretically the phase transitions in hafnia using density functional theory. First we investigate the stability of the cubic phase of hafnia and find it unstable (transforming without a barrier to a tetragonal phase \textit{via} a soft-phonon mode) in agreement with experiment. However, for low symmetry structures the full phonon mode analysis is rather complicated and other means of generating phase transition pathways need to be employed. We use the nudged elastic band method (NEBM) to find the transition path and estimate the energy barrier along it. In the case of the cubic to tetragonal phase transition NEBM finds the same soft-mode path and no barrier in agreement with the previous calculations. Using NEBM we are able to identify the pathway for the tetragonal to monoclinic phase transition, and find a 0.2 eV barrier. This work is supported by the National Science Foundation under contract DMR-0606464.

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Authors

  • Dana Dunn

    University of Texas at Arlington, Peoples Friendship University of the Russia, TSAAPT Officer, University of Texas at El Paso, Department of Chemistry, Stephen F. Austin University, Department of Physics, Stephen F. Austin University, Highland Park High School, Dallas, Texas, Lamar High School, Arlington, Texas, Angelo State University, Abilene Christian University, Southern Nazarene University, Texas Tech University, Sam Houston State University, University of Texas at Austin, Cornell University, University of Houston, University of Texas Center for Relativity, Ion Beam Modification and Analysis Laboratory (IBMAL), University of North Texas, University of North Texas, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, NanoTech Institute, University of Texas at Dallas, Richardson, TX 75083, Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019, Department of Physics, University of Texas at Arlington, Arlington, TX, 76019, UTA High Energy Physics Group, Univ. of Texas, Arlington, USA, KAERI Korea, Changwon National Univ., Korea, Rutgers University, Iowa State University, Rigaku/MSC, Texas Christian University, Dept. of Physics, Changwon National University, Department of Physics, University of North Texas, Department of Chemistry and Biochemistry, Arizona State University, Research Center, Philip Morris USA, Harrington Department Bioengineering Arizona State University, Universidad Autonoma de Colima, Universidad de Buenos Aires, Department of Physics, University of Texas, Arlington, Chair, Department of Physics, University of Texas at Arlington, Dean of Science, University of Texas at Arlington, President, University of Texas at Arlington, Department of Electrical Engineering, Princeton University, Department of Physics, Texas A\&M University, NanoFAB Center and Electrical Engineering Department, University of Texas at Arlington, University of Texas at San Antonio, SEMATECH, University of Texas at Dallas, CINVESTAV Queretaro, Mexico and University of Texas at Dallas, Texas A\&M University, Departamento de F\'isica, FCEN, Universidad de Buenos Aires, Freescale Semiconductor, Inc., Department of Physics, UT Austin, Physics Department, The University of Texas at Arlington, Department of Physics, University of Texas at Arlington, Tolar High School, Granbury High School

  • Dana Dunn

    University of Texas at Arlington, Peoples Friendship University of the Russia, TSAAPT Officer, University of Texas at El Paso, Department of Chemistry, Stephen F. Austin University, Department of Physics, Stephen F. Austin University, Highland Park High School, Dallas, Texas, Lamar High School, Arlington, Texas, Angelo State University, Abilene Christian University, Southern Nazarene University, Texas Tech University, Sam Houston State University, University of Texas at Austin, Cornell University, University of Houston, University of Texas Center for Relativity, Ion Beam Modification and Analysis Laboratory (IBMAL), University of North Texas, University of North Texas, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, NanoTech Institute, University of Texas at Dallas, Richardson, TX 75083, Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019, Department of Physics, University of Texas at Arlington, Arlington, TX, 76019, UTA High Energy Physics Group, Univ. of Texas, Arlington, USA, KAERI Korea, Changwon National Univ., Korea, Rutgers University, Iowa State University, Rigaku/MSC, Texas Christian University, Dept. of Physics, Changwon National University, Department of Physics, University of North Texas, Department of Chemistry and Biochemistry, Arizona State University, Research Center, Philip Morris USA, Harrington Department Bioengineering Arizona State University, Universidad Autonoma de Colima, Universidad de Buenos Aires, Department of Physics, University of Texas, Arlington, Chair, Department of Physics, University of Texas at Arlington, Dean of Science, University of Texas at Arlington, President, University of Texas at Arlington, Department of Electrical Engineering, Princeton University, Department of Physics, Texas A\&M University, NanoFAB Center and Electrical Engineering Department, University of Texas at Arlington, University of Texas at San Antonio, SEMATECH, University of Texas at Dallas, CINVESTAV Queretaro, Mexico and University of Texas at Dallas, Texas A\&M University, Departamento de F\'isica, FCEN, Universidad de Buenos Aires, Freescale Semiconductor, Inc., Department of Physics, UT Austin, Physics Department, The University of Texas at Arlington, Department of Physics, University of Texas at Arlington, Tolar High School, Granbury High School