421 citations · 809 across the 13 of their papers we have counts for
13 papers
A Density Functional Theory Calculations-Based Approach that Predicts Layered Materials with Emergent Structures
Sven P. Rudin
Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These ca…
Density Functional Theory Study of the Structural Properties of PuH_x, 2<=x<=3
Sven P. Rudin
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as…
Density Functional Theory Study of the Entangled Crystal, Magnetic, and Electronic Structures of PuGa3
Sven P. Rudin
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Mag…
Thermal electronic excitations in liquid metals
Eric D. Chisolm, Nicolas Bock, Sven P. Rudin +1
Thermal electronic excitations in metal crystals are calculated by starting with a reference structure for the nuclei: the crystal structure of the appropriate phase. Here we expla…
Computationally-Driven Experimental Discovery of the CeIrIn Compound
D. J. Fredeman, P. H. Tobash, M. A. Torrez +6
We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predi…
Dynamical stabilization of the bcc phase in lanthanum and thorium by phonon-phonon interaction
P. Souvatzis, T. Bjorkman, O. Eriksson +2
The recently developed self consistent {\it ab initio} lattice dynamical method (SCAILD) has been applied to the high temperature bcc phase of La and Th which are dynamically unsta…