相关论文: The challenge of unravelling magnetic properties i…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The phonon dispersion was measured at room temperature along (0,0,L) in the tetragonal phase of LaFeAsO using inelastic x-ray scattering. Spin-polarized first-principles calculations imposing various types of antiferromagnetic order are in…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
The structural, electronic, magnetic, and vibrational properties of LaFeSiH$_x$ for $x$ between 0 and 1 are investigated using density functional calculations. We find that the electronic and magnetic properties are strongly controlled by…
This short article highlights the unsolved problems of magnetic reconnection in collisionless plasma. The advanced in-situ plasma measurements and simulations enabled scientists to gain a novel understanding of magnetic reconnection. Still,…
We report ab initio density functional calculations of the structural and magnetic properties, and the electronic structure of CrAs. To simulate the observed pressure-driven experimental results, we perform our analysis for different…
Consistent perturbation theory for thermodynamical quantities in type II superconductors in magnetic field at low temperatures is developed. It is complementary to the existing expansion valid at high temperatures. Magnetization and…
This book chapter reviews the experimental evidence for magnetic phenomena at the LaAlO3/SrTiO3 interface. We argue that essentially all of the signatures of magnetism can be sorted into two distinct categories: (1) magnetic phases (e.g.,…
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
A puzzle in the iron-based superconductor LaFeAsO_{1-x}F_x is that the magnetic moment obtained by first-principle electronic structure calculations is unexpectedly much larger than the experimentally observed one. For example, the…
We show that artificial magnetism of periodic dielectric or metal/dielectric structures has limitations and is subject to at least two "uncertainty principles". First, the stronger the magnetic response (the deviation of the effective…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
By employing a combined method of density functional theory and dynamical mean field theory (DFT+DMFT) we investigate the effect of electronic correlations on the magnetic and superconducting properties of the iron-based parent compound…
The underlying concepts of collisionless magnetic field reconnection in the vicinity of the diffusion regions are developed qualitatively from first principles. One conclusion of this analysis is that energetic ions and electrons observed…
Modern material science has been revolutionized by the discovery of novel topological states of quantum matter, which sheds new lights on solving long-standing scientific challenges. However, the exotic quantum phenomena are typically…
Using state-of-the-art first-principles calculations we study the magnetic behaviour of CeOFeAs. We find the Ce layer moments oriented perpendicular to those of the Fe layers. An analysis of incommensurate magnetic structures reveals that…
Different aspects of critical behaviour of magnetic materials are presented and discussed. The scaling ideas are shown to arise in the context of purely magnetic properties as well as in that of thermal properties as demonstrated by…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…