activity
20092026
most citedRungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

258 citations · 1.4k across the 31 of their papers we have counts for

collaborators
Showing 2009Show all

2 papers · 1 filter

cond-mat.mtrl-sci2009★ 37 cited

Short-range magnetic order and temperature-dependent properties of cupric oxide

X. Rocquefelte, M. -H. Whangbo, A. Villesuzanne +4

The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin excha…

cond-mat.mtrl-sci2009★ 34 cited

The Small Unit Cell Reconstructions of SrTiO3 (111)

Laurence D. Marks, Ann N. Chiaramonti, Fabien Tran +1

We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3 using density functional calculations. The prime focus is to answer three questions:…