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A first-principles approach to nonlinear lattice dynamics: Anomalous spectra in PbTe
Yue Chen, Xinyuan Ai, C. A. Marianetti
Here we introduce a new approach to compute the finite temperature lattice dynamics from first-principles via the newly developed slave mode expansion. We study PbTe where inelasti…
The failure of DFT-based computations for a stepped-substrate-supported correlated Co wire
Nader Zaki, Hyowon Park, Richard M. Osgood +2
Density functional theory (DFT) has been immensely successful in its ability to predict physical properties, and, in particular, structures of condensed matter systems. Here, howev…
Ideal strength and phonon instability of strained monolayer materials
Eric B. Isaacs, Chris A. Marianetti
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as i…
Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
Hyowon Park, Andrew J. Millis, Chris A. Marianetti
A full implementation of the density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform total energy calculations and structural relaxations…
Covalency and the metal-insulator transition in titanate and vanadate perovskites
Hung T. Dang, Andrew J. Millis, Chris A. Marianetti
A combination of density functional and dynamical mean-field theory is applied to the perovskites SrVO, LaTiO and LaVO. We show that DFT+DMFT in conjunction with the st…
Engineering Correlation Effects via Artificially Designed Oxide Superlattices
Hanghui Chen, Chris A. Marianetti, Andrew J. Millis
Ab initio calculations are used to predict that a superlattice composed of layers of LaTiO3 and LaNiO3 alternating along the [001] direction is a S=1 Mott insulator with large magn…