Related Experiment Video
Updated: May 21, 2026
11:10
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
Electronic structure and thermodynamics of V2O3 polymorphs
C Wessel1, C Reimann, A Müller
1Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52056 Aachen, Germany.
Journal of Computational Chemistry
|June 15, 2012
Summary
A new metastable vanadium sesquioxide (V(2)O(3)) polymorph is dynamically stable despite being less stable than the corundum phase. This semiconductor material exhibits unique magnetic properties, offering potential for advanced applications.
Area of Science:
- Materials Science
- Solid-State Physics
- Quantum Chemistry
Background:
- A metastable bixbyite-type vanadium sesquioxide (V(2)O(3)) polymorph has been synthesized.
- This phase transitions to the corundum-type structure around 550 °C.
- Potential magnetic transitions (paramagnetic to canted antiferromagnetic or spin-glass) have been proposed.
Purpose of the Study:
- To theoretically confirm the metastability and semiconducting behavior of bixbyite-type V(2)O(3).
- To investigate the dynamic stability of this novel vanadium sesquioxide polymorph.
- To compare the stability of bixbyite-type V(2)O(3) with other potential polymorphs.
Main Methods:
- Density-functional theory (DFT) calculations with explicit electronic correlation.
- Quasiharmonic phonon calculations.
- First-principles computational approaches.
Main Results:
- The metastability and semiconducting nature of bixbyite-type V(2)O(3) are confirmed.
- The bixbyite structure is calculated to be 0.1 eV less stable than the corundum phase.
- Dynamic stability is demonstrated through phonon calculations, indicating resistance to decomposition.
Conclusions:
- Bixbyite-type vanadium sesquioxide is a dynamically stable, metastable semiconductor.
- This polymorph is a more viable candidate than other theoretical V(2)O(3) structures.
- The findings support further investigation into the unique properties of this material.
Related Concept Videos
02:42Valence 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...
02:58Properties of Transition Metals
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
02:27Predicting Molecular Geometry
VSEPR Theory for Determination of Electron Pair Geometries
03:02Colors 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 eye.
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 eye.
01:28Phase Diagrams of Ternary Systems
Consider a ternary system, which is composed of three components: water (W), ethanoic acid (E), and trichloromethane (T). Here, Ethanoic acid (E) is fully miscible with both water (W) and trichloromethane (T), meaning it can mix entirely with either of them. However, water and trichloromethane have partial miscibility, meaning they can only mix to a certain extent, beyond which two separate phases will form.The phase diagram of a ternary system is represented as an equilateral triangle, where...
02:58Crystal 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...
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...