Abstract
The effects of hydrostatic pressure of SrTcO3 are investigated by means of generalized gradient approximation (GGA) plus on-site Coulomb interaction corrections (GGA+U) method within the framework of density functional theory (DFT). Magnetic phase diagrams and structural parameters of SrTcO3 as a function of pressure are predicted. The magnetic ground state of SrTcO3 is found to keep in a G-type antiferromagnetic (G-AFM) structure under the pressure varying from 0 to 100 GPa. With the increase of the pressure, magnetic exchange energy increases, indicating a higher magnetic ordering temperature for SrTcO3 under a larger pressure. Besides the volume of the unit cell, lattice constants, and the bond length, the angles between typical Tc-O-Tc and Sr-O-Sr also decrease with the pressure, leading to strong structural distortions. Very obvious displacements of Sr and O atoms are observed under the pressure. Our work provides necessary understanding on electronic structures of SrTcO3 under high pressures.
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Miura K, Azuma M, Funakubo H. Electronic and structural properties of ABO3: Role of the B-O coulomb repulsions for ferroelectricity. Materials, 2011, 4(1): 1–338
Chang T R, Jeng H T, Ren C Y, et al. Charge-orbital ordering and ferroelectric polarization in multiferroic TbMn2O5 from first principles. Phys Rev B, 2011, 84(2): 024421
Jia T, Zhang G, Zeng Z, et al. Orbitally relieved magnetic frustration in NaVO2. Phys Rev B, 2009, 80(4): 045103
Chen J M, Lee J M, Huang S W, et al. Intra- and intersite electronic excitations in multiferroic TbMnO3 probed by resonant inelastic X-ray scattering. Phys Rev B, 2010, 82(9): 094442
Weng H, Kawazoe Y, Wan X, et al. Electronic structure and optical properties of layered perovskites Sr2 MO4 (M=Ti, V, Cr, and Mn): An ab initio study. Phys Rev B, 2006, 74(20): 205112
Ma C L, Yang Z Q, Picozzi S. Ab initio electronic and magnetic structure in La0.66Sr0.33MnO3: Strain and correlation effects. J Phys-Condens Matter, 2006, 18(32): 7717–7728
Li S, Yang Z Q. Special electronic structures of inverse spinels LiMVO4 (M=Ni and Cu): A first-principles study. Eur Phys J B, 2010, 78: 299–304
Guennou M, Bouvier P, Krikler B, et al. High-pressure investigation of CaTiO3 up to 60 GPa using X-ray diffraction and Raman spectroscopy. Phys Rev B, 2010, 82(13): 134101
Yamasaki A, Feldbacher M, Yang Y F, et al. Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type. Phys Rev Lett, 2006, 96(16): 166401
Hwang H Y, Palstra T T M, Cheong S W, et al. Pressure effects on the magnetoresistance in doped manganese perovskites. Phys Rev B, 1995, 52(21): 15046
Tetsuhiro K, Hiroshi U, Yoshiyuki I, et al. Structure and dielectric properties of high-pressure perovskite-type oxyfluorides xKTiO2-FC(1−x) BaTiO3. J Appl Phys, 2008, 104: 044101
Zhou J S, Alonso J A, Muonz A, et al. Magnetic structure of LaCrO3 perovskite under high pressure from In Situ neutron diffraction. Phys Rev Lett, 2011, 106(5): 057201
Rodriguez E E, Poineau F, Llobet A, et al. High temperature magnetic ordering in the 4d perovskite SrTcO3. Phys Rev Lett, 2011, 106(6): 067201
Kim M, Kim B H, Choi H C, et al. Origin of high Néel temperature in the low coordination number system AFeO2 (A=K and Rb). Phys Rev B, 2010, 81(21): 212405
Fischer G, Däne M, Ernst A, et al. Exchange coupling in transition metal monoxides: Electronic structure calculations. Phys Rev B, 2009, 80(1): 014408
Jones E D, Morosin B. Sign of the nearest-neighbor exchange interaction and its derivative in GdAs. Phys Rev, 1967, 160(2): 451–454
Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77(18): 3865–3868
Anisimov V I, Aryasetiawan F, Lichtenstein A I. First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method. J Phys-Condens Matter, 1997, 9: 767–808
Solovyev I V, Dederichs P H, Anisimov V I. Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb. Phys Rev B, 1994, 50(23): 16861–16871
Zayak A T, Huang X, Neaton J B, et al. Structural, electronic, and magnetic properties of SrRuO3 under epitaxial strain. Phys Rev B, 2006, 74(9): 094104
Zhang X L, Zhang G, Jia T, et al. KAgF3: Quasi-one-dimensional magnetism in three-dimensional magnetic ion sublattice. Phys Lett A, 2011, 375(24): 2456–2459
Chen Y, Hu Q M, Yang Rui. P6222 phase of yttrium above 206 GPa from first principles. Phys Rev B, 2011, 84(13): 132101
Liu Y, Ni L H, Ren Z H, et al. First-principles study of structural stability and elastic property of pre-perovskite PbTiO3. Chin Phys B, 2012, 21(1): 016201
Lee S, Pirogov A, Kang M, et al. Giant magneto-elastic coupling in multiferroic hexagonal manganites. Nature, 2008, 451: 805–808
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Ma, C., Zang, T. & Wang, X. Hydrostatic pressure influence on magnetic phase diagram and structural parameters of SrTcO3 from first-principles calculations. Sci. China Phys. Mech. Astron. 55, 1253–1257 (2012). https://doi.org/10.1007/s11433-012-4756-z
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DOI: https://doi.org/10.1007/s11433-012-4756-z