Ab initio study of defect properties in YPO4

No abstract is available for this paper.

• Publication year

  2012

• Venue

  Computational Materials Science

• Publication date

  2012-03-01

• Fields of study

  Chemistry, Materials Science, Physics

• Identifiers
  DOI 10.1016/J.COMMATSCI.2011.10.005
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Molecular Dynamics Simulations of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses

  2009cited by this paper
• Bonding characteristics, thermal expansibility, and compressibility of RXO(4) (R = rare earths, X = P, As) within monazite and zircon structures.

  2009cited by this paper
• High-pressure stability and compressibility of APO(4) (A = La, Nd, Eu, Gd, Er, and Y) orthophosphates: An x-ray diffraction study using synchrotron radiation

  2009cited by this paper
• Tetragonal YPO4 – a novel SRS-active crystal

  2008cited by this paper
• First-principles calculation of defect formation energies and electronic properties in stannate pyrochlores

  2008cited by this paper
• Ab initio study of point defects in magnesium oxide

  2007cited by this paper
• Composition, lattice parameters, and room temperature elastic constants of natural single crystal xenotime from Novo Horizonte

  2006cited by this paper
• A molecular dynamics model of the atomic structure of Tb metaphosphate glass (Tb2O3)0.25(P2O5)0.75

  2006cited by this paper
• PAPER www.rsc.org/materials | Journal of Materials Chemistry

  2005cited by this paper
• Molecular dynamics simulation of disordered zircon

  2004cited by this paper
• A comparative study of the structure and energetics of elementary defects in 3C- and 4H-SiC

  2004cited by this paper
• Radiation damage in zircon

  2003cited by this paper
• Structural changes in zircon under α-decay irradiation

  2002cited by this paper
• Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC

  2001cited by this paper
• High-κ gate dielectrics: Current status and materials properties considerations

  2001cited by this paper
• Molecular dynamics simulation of the structure and properties of lithium phosphate glasses

  2000cited by this paper
• From ultrasoft pseudopotentials to the projector augmented-wave method

  1999cited by this paper
• Theoretical study of point defects in crystalline zircon

  1999cited by this paper
• Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium

  1998cited by this paper
• GULP: A computer program for the symmetry-adapted simulation of solids

  1997cited by this paper
• Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

  1996cited by this paper
• Crystal chemistry of the monazite and xenotime structures

  1995cited by this paper
• The radiation-induced crystalline-to-amorphous transition in zircon

  1994cited by this paper
• Radiation effects in ceramics

  1994cited by this paper
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.

  1992cited by this paper

• A Set of Interaction Potentials for Molecular Dynamics Simulations of YPO4 Crystal

  2025cites this paper
• Thermally stimulated recombination processes in the YPO4:Bi system

  2025cites this paper
• Radiation dose dependence of the Bi3+ luminescence in YPO4

  2025cites this paper
• Zircon Structure as a Prototype Host for Fast Monovalent and Divalent Ionic Conduction

  2023cites this paper
• Ab initio investigation of properties and mobility of helium defects in La2Sn2O7 pyrochlore

  2022cites this paper
• Derivation of Transferable Pair Potentials and the Calculation of Intrinsic Defect Properties for Xenotime

  2018cites this paper
• First-principles study of the optical properties of YPO 4 crystal with oxygen vacancies

  2018cites this paper
• First principle calculation of helium in La 2 Zr 2 O 7 : Effects on structural, electronic properties and radiation tolerance

  2018cites this paper
• New insights into phosphate based materials for the immobilisation of actinides

  2017cites this paper
• Broadband white radiation in Yb3+- and Er3+-doped nanocrystalline powders of yttrium orthophosphates irradiated by 972-nm laser radiation

  2016cites this paper
• The solubility of cerium in La2Ti2O7 by DFT + U calculations

  2015cites this paper
• Thermal and mechanical stability, electronic structure and energetic properties of Pu-containing pyrochlores: La2-yPuyZr2O7 and La2Zr2-yPuyO7 (0 ≤ y ≤ 2)

  2015cites this paper
• A DFT + U study of cerium solubility in La2Zr2O7

  2012cites this paper