First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide
Xinyuan Zhao,David Vanderbilt +1 more
TL;DR: In this paper, the dielectric susceptibility tensors for the three low-pressure phases of the zone-center phonon modes were investigated with both local density approximation (LDA) and generalized gradient approximation (GDA).
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Abstract: Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of ${\mathrm{HfO}}_{2}$ have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure ${\mathrm{HfO}}_{2}$ polymorphs are carefully studied with both the local-density approximation (LDA) and the generalized gradient approximation. The fully relaxed structures obtained with either exchange-correlation scheme agree reasonably well with experiment, although LDA yields better overall agreement. After calculating the Born effective charge tensors and the force-constant matrices by finite-difference methods, the lattice dielectric susceptibility tensors for the three ${\mathrm{HfO}}_{2}$ phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.
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Citations
Band alignment of atomic layer deposited (ZrO2)x(SiO2)1−x gate dielectrics on Si (100)
Sung Heo,Dahlang Tahir,Jae Gwan Chung,Jae-Cheol Lee,Kihong Kim,Junho Lee,Hyung-Ik Lee,Gyeong Su Park,Suhk Kun Oh,Hee Jae Kang,Pyungho Choi,Byoungdeog Choi +11 more
TL;DR: The band alignment of atomic layer deposited (HfZrO4)1−x(SiO2)x (x = 0, 0.10, 0., 0.15, and 0.20) gate dielectric thin films grown on Si (100) was obtained by using X-ray photoelectron spectroscopy and reflection electron energy loss spectrographs as discussed by the authors.
67
Suppression of oxygen vacancy formation in Hf-based high-k dielectrics by lanthanum incorporation
Naoto Umezawa,Kenji Shiraishi,Shinya Sugino,A. Tachibana,Kenji Ohmori,Kenji Ohmori,Kuniyuki Kakushima,Hiroshi Iwai,Toyohiro Chikyow,Takeo Ohno,Yasuo Nara,Kizuku Yamada +11 more
TL;DR: In this paper, the effects of lanthanum incorporation into HfO2 dielectrics were studied using first-principles total energy calculations, and it was shown that the formation energy of a neutral oxygen vacancy (VO0) in the vicinity of substitutional La atoms at Hf sites is 0.7eV larger than that in pure Hf O2, indicating that the concentration of VO0's is drastically reduced by La incorporation.
65
Electrical characterisation and reliability of HfO2 and Al2O3–HfO2 MIM capacitors
F. Mondon,Serge Blonkowski +1 more
TL;DR: A two step mechanism involving the generation of a conduction path followed by a destructive thermal effect is proposed to explain breakdown mechanism of MIM capacitors using HfO2 and Al2O3–HfO 2 stacked layers.
65
Very high-κ ZrO2 with La2O3 (LaGeOx) passivating interfacial layers on germanium substrates
G. Mavrou,Polychronis Tsipas,A. Sotiropoulos,S. Galata,Y. Panayiotatos,A. Dimoulas,Chiara Marchiori,J. Fompeyrine +7 more
TL;DR: In this paper, a bilayer gate stack for metal-oxide-semiconductor devices with good electrical properties was proposed, and the most important observation is that a higher-κ tetragonal zirconia phase coexists with the most commonly observed monoclinic, increasing the value of the oxide to about 32.
63
Dielectric properties and long-wavelength optical modes of the high- κ oxide LaAlO 3
TL;DR: In this paper, the authors present ab initio density-functional and self-interaction-corrected calculations on the structure, long-wavelength vibrational modes, and static dielectric properties of the crystalline high-level LaAlO oxide.
63
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