Abstract
Through first-principles pseudopotential calculations based on density functional theory, the electronic structure and lattice vibrational properties of Pbnm orthorhombic SrHfO3 were investigated in the framework of standard functional approximation and density functional perturbation theory, respectively. The calculated equilibrium lattice constants of Pbnm orthorhombic SrHfO3 are in good agreement with available experimental and theoretical results. The results show that Pbnm orthorhombic SrHfO3 is an insulator with a direct band gap of 3.9 eV and 4.0 eV within the calculations using local density approximation (LDA) and generalized gradient approximation (GGA), respectively. Use of the screened exchange local density approximation (sX-LDA) as a functional in a successive band calculation has also been performed. The band gap is predicted to be 6.7 eV within sX-LDA, somewhat higher than the gap values of 6.1 ± 0.1 eV and 6.5 eV obtained from recent x-ray photoelectron spectroscopy. The phonon dispersion curves of Pbnm orthorhombic SrHfO3 were also calculated. All-positive phonon frequencies were observed in the whole Brillouin zone, indicating stability of the Pbnm orthorhombic SrHfO3 structure. In addition, the infrared-active and Raman-active vibrational modes of SrHfO3 were calculated and compared with available theoretical and experimental investigations.
Similar content being viewed by others
References
Y.M. Ji, D.Y. Jiang, Z.H. Wu, T. Feng, and J.L. Shi, Mater. Res. Bull. 40, 1521 (2005).
E.V. van Loef, W.M. Higgins, J. Glodo, C. Brecher, A. Lempicki, V. Venkataramani, W.W. Moses, S.E. Derenzo, and K.S. Shah, IEEE Trans. Nucl. Sci. 54, 741 (2007).
J.L. Zhang and J.E. Evetts, J. Mater. Sci. 29, 778 (1994).
C. Rossel, M. Sousa, C. Marchiori, J. Fompeyrine, D. Webb, D. Caimi, B. Mereu, A. Ispas, J.P. Locquet, H. Siegwart, R. Germann, A. Tapponnier, and K. Babich, Microelectron. Eng. 84, 1869 (2007).
C. Rossel, B. Mereu, C. Marchiori, D. Caimi, M. Sousa, A. Guiller, H. Siegwart, R. Germann, J.–.P. Loucquet, J. Fompeyrine, D.J. Webb, Ch. Dieker, and J.W. Seo, Appl. Phys. Lett. 89, 053506 (2006).
M. Sousa, C. Rossel, C. Marchiori, H. Siegwart, D. Caimi, J.-P. Locquet, D.J. Webb, R. Germann, J. Fompeyrine, K. Babich, J.W. Seo, and Ch. Dieker, J. Appl. Phys. 102, 104103 (2007).
G. Lupina, G. Kozłowski, J. Dabrowski, P. Dudek, G. Lippert, and H.-J. Müssig, Appl. Phys. Lett. 93, 252907 (2008).
D.J. Lee, Y.K. Seo, Y.S. Lee, and H.-J. Noh, Solid State Commun. 150, 301 (2010).
C.-Y. Liu, B.-Y. Chen, and T.-Y. Tseng, J. Appl. Phys. 95, 5602 (2004).
J. Robertson and C.W. Chen, Appl. Phys. Lett. 74, 168 (1999).
L. Yan, Z.L. Xu, C. Grygiel, S.R.C. McMitchell, M.R. Suchomel, J. Bacsa, J.H. Clark, H.J. Niu, S. Romani, R.G. Palgrave, P.R. Chalker, and M.J. Rosseinsky, Appl. Phys. A 104, 447 (2011).
B.J. Kennedy, C.J. Howard, and B.C. Chakoumakos, Phys. Rev. B 60, 2972 (1999).
S.J. Clark, M.D. Segall, C.J. Pikard, P.J. Hasnip, M.J. Robert, K. Refson, and M.C. Payne, Z. Krist. 220, 567 (2005).
D.M. Ceperly and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980).
J.P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
H. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
T.H. Fischer and J. Almlof, J. Phys. Chem. 96, 9768 (1992).
A. Yangthaisong, J. Electron. Mater. 41, 535 (2012).
S. Baroni, S. de Gironcoli, A. dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (1999).
K. Refson, P.R. Tulip, and S.J. Clark, Phys. Rev. B 73, 155114 (2006).
C.I. Park, R.A. Condrate, and R.L. Snyder, Appl. Spectrosc. 30, 352 (1976).
Z.F. Hou, Phys. Status Solidi B 246, 135 (2009).
R. Vali, Solid State Commun. 149, 519 (2009).
L. Feng, Z. Liu, Q. Liu, and H. Tian, Solid State Commun. 150, 301 (2010).
A. Reuss and Z. Angew, Math. Mech. 9, 49 (1929).
R. Hill, Proc. Phys. Soc. A Lond. 5, 349 (1952).
W. Voigt, Lehrburch der Kristallphysik (Leipzig: Teubner, 1928).
R. Vali, Solid State Commun. 148, 29 (2008).
D.J. Lee, Y.K. Seo, and Y.S. Lee, J. Korean Phys. Soc. 56, 366 (2010).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Yangthaisong, A. First-Principles Study of Electronic, Elastic, and Lattice Vibrational Properties of Pbnm Orthorhombic SrHfO3 . J. Electron. Mater. 42, 993–998 (2013). https://doi.org/10.1007/s11664-013-2492-4
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-013-2492-4