Accessibility Tools

Advanced lecture series - Oxide materials for optoelectronics Online

Modelling of defect properties of oxides (part 2)

01-06-2023 12:00 - 12:45
Venue
Zoom
Speaker
Prof. C. Richard A. Catlow
Affiliation
University College London (UK)

COMPUTATIONAL MODELLING of OXIDES:
BULK and SURFACE PROPERTIES

Richard Catlow

Department of Chemistry, University College London; School of Chemistry, Cardiff University; UK Catalysis Hub, Research Complex at Harwell, UK

We will first introduce both the role of modelling techniques in materials chemistry and will discuss briefly the nature of the bonding and cohesion in metal oxides. We will then focus on modelling and prediction of the bulk and surface properties of oxides. We will summarise the main techniques uses and describe the present state-of-the-art by reference to transition metal oxide, silicate and alumino-silicate materials. Our account of surface structures will pay special attention to the problems raised by polar surfaces, which we will illustrate by reference to the widely studied surface chemistry of zinc oxide.

We will then address prediction of the structures of oxide nano-clusters, which again pose intriguing problems; and we will describe briefly the simulation of structures of glassy oxide.

We will conclude by discussing the prospects of the field in the light of developments in computer hardware, methodologies and algorithms.

 

 

The lecture series is financed through the STER program of the National Agency for Academic Exchange (NAWA)

 
 
 

List of Dates (Page event details)

  • 01-06-2023 12:00 - 12:45
Save
Cookies user preferences
We use cookies to ensure you to get the best experience on our website. If you decline the use of cookies, this website may not function as expected.
Accept all
Decline all
Read more
Essential
Essential cookies
These cookies are necessary for the correct operation of the website and therefore cannot be disabled on this level; the use of these cookies does not involve the processing of personal data. While you can disable them via your browser settings, doing so may prevent the website from working normally.
Accept
Analytical cookies
These cookies are particularly intended to enable the website administrator to monitor the website traffic statistics, as well as the sources of traffic. Such data is typically collected anonymously.
Google Analytics
Accept
Decline