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Related Concept Videos

Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
Imperfections in Crystal Structure: Point, Line and Plane Defects01:25

Imperfections in Crystal Structure: Point, Line and Plane Defects

A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
Coordination Number and Geometry02:57

Coordination Number and Geometry

For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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.
Types of Unit Cells
Imagine taking a large number of identical...
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...

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Density functional study of structural defects in h-BNC2 sheets.

Pooja Srivastava1, Prasenjit Sen

  • 1Harish-Chandra Research Institute, Jhunsi, Allahabad, India.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|December 11, 2012
PubMed
Summary
This summary is machine-generated.

Defects in hexagonal boron carbon nitride (h-BNC(2)) sheets, such as double vacancies, are likely to form and can exhibit magnetic properties. These defects, particularly double vacancies, are the most probable structures in these materials.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Hexagonal boron carbon nitride (h-BNC(2)) sheets are novel 2D materials with potential applications.
  • Understanding defects is crucial for tailoring material properties.

Purpose of the Study:

  • To investigate the structural, energetic, electronic, and magnetic properties of point defects in h-BNC(2) sheets.
  • To determine the most stable and likely defect configurations.

Main Methods:

  • Utilizing the planewave pseudopotential method within density functional theory (DFT).
  • Calculating formation energies, migration barriers, and magnetic moments of various defects.

Main Results:

  • Defect formation energy is sensitive to location within the h-BNC(2) sheet.
  • Double vacancies are energetically more favorable than two isolated single vacancies.
  • Stone-Wales defects have high formation barriers but low healing barriers, allowing self-healing.
  • Many defects, including some double vacancies and Stone-Wales defects, exhibit finite magnetic moments.

Conclusions:

  • Double vacancies are predicted to be the most prevalent defect structures in h-BNC(2) sheets.
  • The presence of magnetic moments in these defects, unlike in similar materials like BN sheets and graphene, offers new possibilities for spintronic applications.