naa a22 4500 510800831 CHVBK 20180411083354.0 cr unu---uuuuu 180411e20130601xx s 000 0 eng 10.1007/s11664-013-2492-4 doi (NATIONALLICENCE)springer-10.1007/s11664-013-2492-4 Yangthaisong A. Computational Materials and Device Physics Group, Department of Physics, Faculty of Science, Ubon Ratchathani University, 34190, Ubon Ratchathani, Thailand aut First-Principles Study of Electronic, Elastic, and Lattice Vibrational Properties of Pbnm Orthorhombic SrHfO3 [Elektronische Daten] [A. Yangthaisong] 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 3.9eV and 4.0eV 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 6.7eV within sX-LDA, somewhat higher than the gap values of 6.1±0.1eV and 6.5eV 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. TMS, 2013 Orthorhombic SrHfO3 nationallicence first principles nationallicence screened exchange nationallicence Raman modes nationallicence Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/6(2013-06-01), 993-998 0361-5235 42:6<993 2013 42 11664 https://doi.org/10.1007/s11664-013-2492-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-013-2492-4 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Yangthaisong A. Computational Materials and Device Physics Group, Department of Physics, Faculty of Science, Ubon Ratchathani University, 34190, Ubon Ratchathani, Thailand aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/6(2013-06-01), 993-998 0361-5235 42:6<993 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer