相关论文: Correlation effects in the tetragonal and collapse…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
Plutonium is a critically important material as the behavior of its 5f-electrons stands midway between the metallic-like itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The…
Ca(Fe$_{1-x}$Rh$_x$)$_2$As$_2$ undergoes successive phase transitions with increasing Rh doping in the $T$ $=$ 0 limit. The antiferromagnetic-metal phase with orthorhombic structure at 0.00 $\le$ $x$ $\le$ 0.020 is driven to a…
We present results of a theoretical study of a prototypical weak ferromagnet ZrZn$_2$. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained…
The phase landscape of UTe$_2$ features a remarkable diversity of superconducting phases under applied pressure and magnetic field. Recent quantum oscillation studies at ambient pressure have revealed the quasi-2D Fermi surface of this…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
The topological insulator and strong electronic correlation effect are two important subjects in the frontier studies of modern condensed matter physics. A topological insulator exhibits a unique pair of surface conduction bands with the…
BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FS), formation…
We modify a kinetic theory of massless fermions to incorporate the effects of the conformal anomaly. Working in a collisionless regime, we emulate the conformal anomaly via a momentum-dependent electric coupling. In this prescription, the…
The relationship between antiferromagnetic spin fluctuations and superconductivity has become a central topic of research in studies of superconductivity in the iron pnictides. We present unambiguous evidence of the absence of magnetic…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a momentum dependent ``external'' self-energy S(k). This external self-energy describes non-local dynamical correlations…
Structural and electronic characterization of (Ca0.67Sr0.33)Fe2As2 has been performed as a func- tion of pressure up to 12 GPa using conventional and designer diamond anvil cells. The compound (Ca0.67Sr0.33)Fe2As2 behaves intermediate…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
Motivated by the search for design principles of rare-earth-free strong magnets, we present a study of electronic structure and magnetic properties of the ferromagnetic metal Fe3GeTe2 within local density approximation (LDA) of the density…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
Time-dependent density-functional theory (TDDFT) is a powerful tool to study the non-equilibrium dynamics of inhomogeneous interacting many-body systems. Here we show that the simple adiabatic local-spin-density approximation for the…
Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…