相关论文: Correspondence on "Electronic correlations in the …
The Coulomb repulsion, impeding electrons' motion, has an important impact on the charge dynamics. It mainly causes a reduction of the effective metallic Drude weight (proportional to the so-called optical kinetic energy), encountered in…
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…
Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-metal complexes. Two complementary tuning strategies have been…
An understanding of the phase diagram of elemental plutonium (Pu) must include both the effects of the strong directional bonding and the high density of states of the Pu 5f electrons, as well as how that bonding weakens under the influence…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
In all iron pnictides, the positions of the ligand alternatively above and below the Fe plane create 2 inequivalent Fe sites. This results in 10 Fe 3d bands in the electronic structure. However, they do not all have the same status for an…
We uncover two precise interpretations of traditional electroweak fine-tuning (FT) measures that were historically missed. (i) a statistical interpretation: the traditional FT measure shows the change in plausibility of a model in which a…
We review recent experimental measurements of the Fermi surface of the iron-pnictide superconductor LaFePO using quantum oscillation techniques. These studies show that the Fermi surface topology is close to that predicted by first…
In a recent Comment [arXiv:1108.3399], Dzuba and Flambaum have referred to the disagreement of the results of our latest calculations of Tl electron and scalar-pseudoscalar (S-PS) electric dipole moments (EDMs) and Cs parity…
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ray crystal geometries and with experimental absorption…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
Plasmons in ordinary electron liquids are collective excitations whose long-wavelength limit is rigid center-of-mass motion with a dispersion relation that is, as a consequence of Galileian invariance, unrenormalized by many-body effects.…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
We investigate f-electron charge susceptibility in a two-impurity Anderson model on the basis of Wilson's numerical renormalization group method. The f-electron charge susceptibility diverges logarithmically at the critical point of this…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
In this Letter we report the first LDA+DMFT results (method combining Local Density Approximation with Dynamical Mean-Field Theory) for spectral properties of superconductor LaFePO. Calculated {\bf k}-resolved spectral functions reproduce…
The rich variety of iron-based superconductors and their complex electronic structure lead to a wide range of possibilities for gap symmetry and pairing components. Here we solve in the 2-Fe Brillouin zone the full frequency-dependent…
Observation of an anomalous temperature dependence of the spin susceptibility, along with a spin gap in NMR, in the quantum paramagnetic normal state of Iron Pnictides is a signature of an unusual metallic state. We argue that both these…