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Related Concept Videos

Structures of Solids02:22

Structures of Solids

Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
Network Covalent Solids02:18

Network Covalent Solids

Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Metallic Solids02:37

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Solid–Solid Solutions01:24

Solid–Solid Solutions

The temperature-composition phase diagram of two solids, A and B, which are immiscible in the solid phase but form miscible liquids, shows that when the temperature is low, these two exist as separate, pure solids (A and B). As the temperature increases, they transition into a single-phase liquid solution where A and B coexist. Moving from point a1 to a2 in the phase diagram, the composition changes such that solid B begins to separate from the solution, enriching the remaining liquid with A.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Assessing modern GGA functionals for solids.

Frédéric Labat1, Eric Brémond, Pietro Cortona

  • 1Laboratoire d'Électrochimie, Chimie des Interfaces et Modélisation pour l'Énergie, UMR CNRS 7575, ENSCP-Chimie Paristech, 11 rue P. et M. Curie, Paris Cedex 05, 75231, France. frederic-labat@chimie-paristech.fr

Journal of Molecular Modeling
|November 9, 2012
PubMed
Summary
This summary is machine-generated.

The PBEsolTCA functional accurately predicts structural and energetic properties of solids. This parameter-free method shows promise for materials science calculations.

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Area of Science:

  • Solid-state physics and chemistry
  • Computational materials science
  • Quantum chemistry

Background:

  • Previous studies highlighted the accuracy of parameter-free correlation functionals (TCA and revTCA) for molecular properties.
  • The performance of these functionals for solid materials, particularly concerning structural and energetic properties, requires further investigation.
  • Exchange-correlation functionals are crucial for accurately describing electron interactions in materials.

Purpose of the Study:

  • To evaluate the performance of nine exchange-correlation functionals, including parameter-free options, for predicting key properties of 21 solids.
  • To assess the suitability of the TCA correlation functional when combined with various exchange potentials for solid-state calculations.
  • To identify functionals that provide accurate predictions of equilibrium lattice constants, bulk moduli, and cohesive energies for solids.

Main Methods:

  • Periodic density functional theory (DFT) calculations were performed using Gaussian-type basis sets.
  • A test set of 21 solids was used to evaluate the functionals.
  • Two local density approximations (LDAs) and seven generalized gradient approximations (GGAs) were tested.

Main Results:

  • The parameter-free TCA correlation functional demonstrates good accuracy for solids when paired with an appropriate exchange potential.
  • The PBEsolTCA functional, a combination of TCA correlation and a modified PBE exchange, shows excellent overall performance for the studied structural and energetic properties.
  • The study confirms that modifying the exchange potential can enhance the performance of correlation functionals for solid materials.

Conclusions:

  • The PBEsolTCA functional is a highly accurate and promising method for predicting the structural and energetic properties of solids.
  • Parameter-free correlation functionals, like TCA, can be effectively extended to solid-state calculations with suitable exchange partners.
  • This work provides valuable insights for selecting accurate and efficient functionals in computational materials science.