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Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials.

Ina Østrøm1, Md Anower Hossain1, Patrick A Burr2

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Selecting the right exchange-correlation (XC) functional is crucial for accurate Density Functional Theory (DFT) studies of transition metal oxides (TMOs). The PBE0-1/5 functional shows exceptional promise for modeling these materials.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Transition metal oxides (TMOs) possess valuable physicochemical properties, making them ideal for technological applications.
  • Density functional theory (DFT) is a powerful tool for understanding TMO properties and optimizing materials.
  • Accurate description of localized 3d-electrons in TMOs necessitates careful selection of exchange-correlation (XC) functionals.

Purpose of the Study:

  • To benchmark various density functionals (DFs) for describing 3d TMO properties.
  • To compare DFT predictions with experimental magneto-electro-optical data.
  • To identify the most reliable XC functional for TMO electronic structure calculations.

Main Methods:

  • Systematic evaluation of DFs from GGA to RSH using the def2-TZVP basis set.
  • Analysis of electronic, optical, magnetic, and structural properties.
  • Assessment of computational cost and spin contamination.

Main Results:

  • The study reveals the varying accuracy and efficiency of different XC functionals.
  • PBE0-1/5 emerged as the top-performing functional for 3d TMOs.
  • Key properties like band structure, density of states, and magnetic moments were analyzed.

Conclusions:

  • The choice of XC functional significantly impacts the accuracy of DFT in TMOs.
  • PBE0-1/5 offers a trustworthy description of the ground-state electron structure for 3d TMOs.
  • This work guides the selection of XC functionals for future materials science modeling.