• Journal of Inorganic Materials
  • Vol. 34, Issue 8, 879 (2019)
Jin LI, Ting-Yu LIU*, Shu-An YAO, Ming-Xue FU, and Xiao-Xiao LU
Author Affiliations
  • College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China
  • show less
    DOI: 10.15541/jim20180431 Cite this Article
    Jin LI, Ting-Yu LIU, Shu-An YAO, Ming-Xue FU, Xiao-Xiao LU. First Principles Study on the Property of O Vacancy in LuPO4 Crystal[J]. Journal of Inorganic Materials, 2019, 34(8): 879 Copy Citation Text show less
    References

    [1] S PHADKEP, J C NINO, M S ISLAM. Structural and defect properties of the LaPO4 and LaP5O14-based proton conductors. Journal of Materials Chemistry, 22, 25388-25394(2012).

    [2] J SOLOMON, N ADELSTEIN, M ASTA et al. Charge-compensating pyrophosphate defect structures in Sr-doped LaPO4. ECS Transactions, 45, 117-120(2012).

    [3] K AMEZAWZ, H MAEKAWA, Y TOMII et al. Protonic conduction and defect structures in Sr-doped LaPO4. Solid State Ionics, 145, 233-240(2001).

    [4] N KITAMURA, K AMEZAWA, Y TOMII et al. High temperature protonic conduction in Sr-doped NdPO4. Journal of the Japan Society of Powder and Powder Metallurgy, 49, 856-860(2002).

    [5] N KITAMURA, K AMEZAWA, Y TOMII et al. Protonic conduction in rare earth orthophosphates with the monazite structure. Solid State Ionics, 162, 161-165(2003).

    [6] K AMEZAWA, Y TOMII, N YAMAMOTO. High temperature protonic conduction in Ca-doped YPO4. Solid State Ionics, 162, 175-180(2003).

    [7] A RAPAPORT, V DAVID, M BASS et al. Optical spectroscopy of erbium-doped lutetium orthophosphate. Journal of Luminescence, 85, 155-161(1999).

    [8] C SUN, X LI, H WANG et al. Crystallization-dependent luminescence properties of Ce: LuPO4. Inorganic Chemistry, 55, 2969-2976(2016).

    [9] A LEMPICKI, E BERMAN, A J WOJTOWICZ et al. Cerium- doped orthophosphates: new promising scintillators. IEEE Transactions on Nuclear Science, 40, 384-387(1993).

    [10] V N MAKHOV, N Y KIRIKOVA, M KIRM et al. Luminescence properties of YPO4: Nd3+: a promising VUV scintillator material. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 486, 437-442(2002).

    [11] V VISTOVSKYY, T MALYI, A VAS’KIV et al. Luminescent properties of LuPO4-Pr and LuPO4-Eu nanoparticles. Journal of Luminescence, 179, 527-532(2016).

    [12] WEI LI, YI-YANG SUN, LIN-QIN LI. Control of charge recombination in perovskites by oxidation state of halide vacancy. Journal of the American Chemical Society, 140, 15753-15763(2018).

    [13] JING LI, TINGYU LIU, MINGYUE FU et al. Optical properties simulating calculation of the F or F + center in LuPO4 crystal. Acta Phtonica Sinca, 47, 1-7(2018).

    [14] J C NIPKO, C K LOONG, M LOEWENHAUPT et al. Lattice dynamics of xenotime: the phonon dispersion relations and density of states of LuPO4. Physical Review B, 56, 11584-11592(1997).

    [15] J C NIPKO, C K LOONG, M LOEWENHAUPT et al. Lattice Dynamics of LuPO4. Journal of Alloys and Compounds, 250, 573-576(1997).

    [16] G KRESSE, J FURTHMULLER. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 54, 11169-11186(1996).

    [17] G KRESSE, J FURTHMULLER. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane- wave basis set. Computational Materials Science, 6, 15-50(1996).

    [18] J P PERKEW, K BURKE, M ERNZERHOF. Generalized gradient approximation made simple. Physical Review Letters, 77, 3865-3868(1996).

    [19] G KRESSE, D JOUBERT. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B, 59, 1758-1775(1999).

    [20] P E BLOCHL. Projector augmented-wave method. Physical Review B, 50, 17953-17979(1994).

    [21] G HENKELMAN, NSSON H JUAO. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. The Journal of Chemical Physics, 113, 9978-9985(2000).

    [22] V V MIKHAILIN, D A SPASSKY, V N KOLOBANOV et al. Luminescence study of the LuBO3 and LuPO4 doped with RE 3+. Radiation Measurements, 45, 307-310(2010).

    [23] D WISNIEWSKI, S TAVERNIEER, A J WOJTOWICZ et al. LuPO4:Nd and YPO4:Nd—new promising VUV scintillation materials. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 486, 239-243(2002).

    [24] D WISNIEWSKI, S TAVERNIER, P DORENBOS et al. VUV Scintillation of LuPO4:Nd and YPO4:Nd. IEEE Transactions on Nuclear Science, 49, 937-940(2002).

    Jin LI, Ting-Yu LIU, Shu-An YAO, Ming-Xue FU, Xiao-Xiao LU. First Principles Study on the Property of O Vacancy in LuPO4 Crystal[J]. Journal of Inorganic Materials, 2019, 34(8): 879
    Download Citation