The role of quantum mechanical calculations in understanding and predicting the behavior of matter at extreme pressures is discussed in this feature contribution.
9 April 2020 in The Journal of Physical Chemistry C
Significance: Antiferromagnets can host strong quantum fluctuations in their ground state if they combine both low dimensionality and low spin. Materials based on copper oxides (spin-1/2 ions in layered or 1D structures) are unique in optimizing the tendency to strong quantum fluctuations. As a bonus, they show extremely large magnetic interactions, which lead to interesting quantum effects at relatively high temperatures as anomalous transport properties and high- superconductivity in doped systems. Obtaining similar features with other ions has been a long-standing goal. We show that silver and fluorine (which are next to copper and oxygen in the periodic table) in the commercial compound reach the goal, paving the way for a different generation of quantum materials.
13 March 2015 in Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Silver is the heavier congener of copper in the Periodic Table, but the chemistry of these two elements is very different. While Cu(II) is the most common cationic form of copper, Ag(II) is rare and its compounds exhibit a broad range of peculiar physico-chemical properties. These include, but are not limited to: (i) uncommon oxidizing properties, (ii) unprecedented large mixing of metal and ligand valence orbitals, (iii) strong spin-polarization of neighbouring ligands, (iv) record large magnetic superexchange constants, (v) ease of thermal decomposition of its salts with O-, N- or C-ligands, as well as (vi) robust Jahn–Teller effect which is preserved even at high pressure. These intriguing features of the compounds of Ag(II) will be discussed here together with (vii) a possibility of electromerism (electronic tautomerism) for a certain class of Ag(II) salts.
2 December 2014 in Angewandte Chemie International Edition