School of Physical Sciences
Jawaharlal Nehru University, New Delhi
Title : Is Cerium mono nitride a correlated metal?
Speaker: G. Vaitheeswaran
School of Physics, University of Hyderabad
Date: 27– November -2019
Time: 3:00 p.m, Wednesday (*******Please note the unusual time*******)
Venue: Seminar Room, SPS
Abstract : The structural, electronic and lattice dynamics of cerium mono nitride are investigated using ab-initio density functional methods without special treatment for the 4f states. The 4f states are hence allowed to hope from site to site, without an on-site Hubbard U and contribute to the bonding, in a picture often referred to as itinerant. It is argued that this picture is appropriate for CeN at low temperatures, while the anomalous thermal expansion observed at elevated temperature indicated entropy-driven localization of the Ce-f electrons, similar to the behavior of elemental cerium. The itinerant picture could reproduce the experimental lattice constants, bulk modulus and compression curves. In addition the calculated elastic constants are found to be positive and larger in magnitude ruling out the possibility of intermediate valency. Under pressure CeN is predicted to undergo a simple (NaCl) ® (CsCl) like transition around 68 GPa with a considerable volume collapse.