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Related Concept Videos

Band Theory02:35

Band Theory

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When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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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...
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Energy Bands in Solids01:01

Energy Bands in Solids

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Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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.
CFT focuses on...
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Network Covalent Solids02:18

Network Covalent Solids

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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...
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Related Experiment Video

Updated: Jan 6, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Extending and assessing composite electronic structure methods to the solid state.

L Doná1, J G Brandenburg2, B Civalleri1

  • 1Dipartimento di Chimica, Università di Torino and NIS (Nanostructured Interfaces and Surfaces) Centre, Via P. Giuria 5, 10125 Torino, Italy.

The Journal of Chemical Physics
|October 3, 2019
PubMed
Summary
This summary is machine-generated.

Simplified electronic structure methods (Hartree-Fock and DFT) are extended for solid materials. New methods like HSEsol-3c offer accurate and efficient computations for diverse crystal types, significantly boosting performance.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Solid-State Physics

Background:

  • Accurate electronic structure calculations are crucial for materials science.
  • Existing methods struggle with large systems and diverse material types.
  • Simplified Hartree-Fock (HF) and Density Functional Theory (DFT) methods offer potential for faster computations.

Purpose of the Study:

  • To extend existing simplified HF and DFT methods to inorganic covalent, ionic, and layered solids.
  • To introduce new methods: HFsol-3c, PBEsol0-3c, and HSEsol-3c.
  • To validate these methods for a wide range of solid-state properties.

Main Methods:

  • Implementation of HF-3c, PBEh-3c, and HSE-3c with semiclassical correction potentials in the CRYSTAL code.
  • Development of HFsol-3c, PBEsol0-3c, and HSEsol-3c for solid materials.
  • Validation using benchmarks of over 90 diverse solid materials.

Main Results:

  • HSEsol-3c demonstrates high accuracy for cohesive energies (MAE 1.5 kcal/mol) and unit cell volumes (2.8%) in molecular crystals.
  • Lattice parameters for inorganic solids show a 3% deviation from reference values.
  • Vibrational frequencies for α-quartz exhibit a standard deviation of 10 cm-1.

Conclusions:

  • The new HFsol-3c, PBEsol0-3c, and HSEsol-3c methods are applicable to a broad range of solid materials.
  • HSEsol-3c provides accuracy comparable to dispersion-corrected DFT with significantly improved computational efficiency.
  • These methods enable routine electronic structure computations for both molecular and solid-state systems.