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Abstract <p>This study is devoted to investigating the electronic structure of a LuPO<sub>4</sub> crystal both within the framework of a model with periodic boundary conditions and using a cluster model with a compound tunable embedding potential (CTEP). The strongly bonded (PO<sub>4</sub>)<sup>3–</sup> group is poorly reproduced using standard DFT functionals and even within the CCSD(T) “gold standard” method. It is proposed to consider this group as a “single structural unit” of orthophosphate-type crystals by describing phosphorus in the group with a special type of pseudopotential—“fragment-PP.” Reproducing the crystal structural parameters in calculations with periodic boundary conditions using this pseudopotential improved by a factor of on average 4 (the relative deviation of the unit-cell volume). The use of fragment-PP in the embedded cluster has improved the reproduction of the equilibrium distances between Lu, P, and O atoms (absolute deviation) by a factor of on average 3.</p>

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Modeling of the LuPO4 Crystal Structure with an Effective Description of the Orthophosphate Group

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月1日

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  • V. M. Shakhova,
  • A. A. Lutchenko,
  • P. A. Khadeeva,
  • A. V. Titov

摘要

Abstract

This study is devoted to investigating the electronic structure of a LuPO4 crystal both within the framework of a model with periodic boundary conditions and using a cluster model with a compound tunable embedding potential (CTEP). The strongly bonded (PO4)3– group is poorly reproduced using standard DFT functionals and even within the CCSD(T) “gold standard” method. It is proposed to consider this group as a “single structural unit” of orthophosphate-type crystals by describing phosphorus in the group with a special type of pseudopotential—“fragment-PP.” Reproducing the crystal structural parameters in calculations with periodic boundary conditions using this pseudopotential improved by a factor of on average 4 (the relative deviation of the unit-cell volume). The use of fragment-PP in the embedded cluster has improved the reproduction of the equilibrium distances between Lu, P, and O atoms (absolute deviation) by a factor of on average 3.