Related Experiment Video
Updated: Nov 9, 2025

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Assessing the Effects of Temperature and Oxygen Vacancy on Band Gap Renormalization in LaCrO3-δ: First-Principles and
Jongwoo Park1, Wissam A Saidi1,2, Jeffrey K Wuenschell1,3
1United States Department of Energy, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States.
Abstract:
Understanding the temperature dependence of functional properties in high-temperature gas sensors is vital for applications in combustion environments. Temperature effect on the electronic structure due to electron-phonon coupling is a key property of interest as this influences other responses of sensors. In this work, we assess the impact of temperature on band gap renormalization of pristine and oxygen-vacant LaCrO3-δ perovskite employing Allen-Heine-Cardona theory with first-principles simulations and corroborate with experimental observation. Antiferromagnetic cubic LaCrO3 shows a direct ground-state band gap of 2.62 eV that is reduced by over 1 eV due to the presence of oxygen vacancies, which can form endothermically. We find excellent agreement in temperature-dependent band gap shift in LaCrO3 between theory and an in-house experiment, proving that the theory can adequately predict renormalization on the band gap in a magnetic system. Band gaps in cubic LaCrO3-δ are found to monotonically narrow by 1.13 eV in pristine and by around 0.62 eV in oxygen-vacant structures as temperature increases from 0 to 1500 K. The predicted band gap variations are rationalized using an analytical model. The experimental zero-temperature band gaps are extracted from the model fits that can provide useful insights on the simulated band gaps.
More Related Videos
11:54Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
Published on: February 8, 2018
10:35Using Microwave and Macroscopic Samples of Dielectric Solids to Study the Photonic Properties of Disordered Photonic Bandgap Materials
Published on: September 26, 2014
Related Concept Videos
Atomic Spectroscopy: Effects of Temperature
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
Trends in Lattice Energy: Ion Size and Charge
Theory of Metallic Conduction
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
Band Theory
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
Energy Bands in Solids
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
Fermi Level Dynamics
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...