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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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Writing and Low-Temperature Characterization of Oxide Nanostructures
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Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional

Wooil Yang1, Bo Gyu Jang2, Young-Woo Son2

  • 1Department of Physics, Pohang University of Science and Technology, Pohang 37673, Republic of Korea.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|May 3, 2022
PubMed
Summary

This study accurately calculates lattice dynamics in antiferromagnetic transition-metal oxides using self-consistent Hubbard functionals. The method improves density functional theory for strongly-correlated materials.

Keywords:
antiferromagneticextended Hubbardlatticeoxidesself-consistentstrongly-correlated

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Density functional theory (DFT) often struggles with strongly-correlated materials like transition-metal oxides.
  • Electron self-interaction errors in local and semilocal functionals lead to inaccuracies in predicting material properties.
  • Accurate modeling of lattice dynamics is crucial for understanding material behavior and designing new materials.

Purpose of the Study:

  • To develop and validate a computationally efficient first-principles method for studying lattice dynamics in antiferromagnetic transition-metal oxides.
  • To improve the accuracy of DFT calculations for strongly-correlated materials by addressing electron self-interaction errors.
  • To provide accurate predictions of phonon dispersion, Born effective charges, and dielectric constants.

Main Methods:

  • Utilized self-consistent Hubbard functionals within the framework of density functional theory.
  • Incorporated both on-site and intersite Hubbard interactions to correct for electron self-interaction errors.
  • Calculated ground states, phonon dispersion, Born effective charges, and high-frequency dielectric constants.

Main Results:

  • Self-consistent Hubbard functionals, particularly with intersite terms, accurately reproduce phonon dispersion in transition-metal oxides.
  • Calculated Born effective charges and high-frequency dielectric constants show good agreement with experimental data.
  • The method effectively corrects self-interaction errors inherent in standard DFT functionals.

Conclusions:

  • The developed method offers a computationally inexpensive yet accurate approach for first-principles calculations of strongly-correlated materials.
  • This work provides a reliable tool for investigating lattice dynamics and related phenomena in transition-metal oxides.
  • The findings pave the way for more precise theoretical predictions and material design in condensed matter physics.