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Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

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...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

Valence Bond Theory

Valence Bond Theory

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...

Metallic Solids

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....

Colors and Magnetism

Colors and Magnetism

Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...

Ionic Crystal Structures

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...

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Related Experiment Video

Updated: Jun 16, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Electronic Correlations in Altermagnet MnTe in Hexagonal Crystal Structure.

Evgenii D Chernov¹, Alexey V Lukoyanov¹

¹M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620108 Ekaterinburg, Russia.

Materials (Basel, Switzerland)

|June 13, 2025

Summary

This study confirms hexagonal manganese telluride (MnTe) as a stable altermagnet using first-principles calculations. High pressure induces an insulator-to-metal transition in MnTe, requiring experimental verification above 40 GPa.

Keywords:

DFT altermagnetism electronic correlations magnetism

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Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing

Published on: December 3, 2013

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Last Updated: Jun 16, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing

Published on: December 3, 2013

Area of Science:

Condensed Matter Physics
Materials Science
Solid-State Physics

Background:

Altermagnetism is a novel magnetic state with unique electronic properties.
Manganese telluride (MnTe) crystallizes in a hexagonal structure, with potential altermagnetic characteristics.

Purpose of the Study:

To investigate the stability and electronic properties of hexagonal MnTe as an altermagnet using first-principles calculations.
To explore the effects of electronic correlations and spin-orbit coupling on MnTe's electronic structure.
To determine the pressure-induced phase transitions in MnTe.

Main Methods:

First-principles calculations based on Density Functional Theory (DFT).
Inclusion of electronic correlations using the DFT+U method.
Incorporation of spin-orbit coupling (SOC) in DFT+U+SO calculations.
Analysis of pressure effects on the electronic and magnetic properties.

Main Results:

The hexagonal altermagnetic phase of MnTe is theoretically confirmed as the stable ground state.
DFT+U calculations reveal significant changes in electronic structure and an increased bandgap due to electronic correlations.
DFT+U+SO calculations show a reduced bandgap compared to DFT+U, with minimal changes to the electronic structure.
Theoretical predictions indicate an insulator-to-metal transition in hexagonal MnTe under high pressure.

Conclusions:

Hexagonal MnTe is a stable altermagnet with its ground state determined by theoretical calculations.
Electronic correlations and spin-orbit coupling play crucial roles in defining MnTe's electronic and magnetic properties.
Experimental validation of the predicted insulator-to-metal transition in MnTe above 40 GPa is necessary, considering potential competing structural transitions.