相关论文: First-principles insights into f magnetism, a case…

The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom.…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…

We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…

Despite its great technological importance, the magnetoelectric (ME) couplings in \BF are barely understood. By using a first-principles approach, we uncover the {\it dynamic} ME couplings of the long-range spin-cycloid in BiFeO$_3$. Based…

The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…

The very nature of the ground state of the pyrochlore compound Yb$_2$Ti$_2$O$_7$ is much debated, as experimental results demonstrate evidence for both a disordered or a long-range ordered ground state. Indeed, the delicate balance of…

The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…

Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…

First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…

We study the polarization induced via spin-orbit interaction by a magnetic cycloidal order in orthorhombic TbMnO3 using first-principle methods. The case of magnetic spiral lying in the b-c plane is analyzed, in which the pure electronic…

Magnetization and susceptibility studies on single crystals of the pyrochlore Ho$_{2}$Ti$_{2}$O$_{7}$ are reported for the first time. Magnetization isotherms are shown to be qualitatively similar to that predicted by the nearest neighbor…

Fully relativistic first-principles electronic structure calculations based on a noncollinear local spin density approximation (LSDA) are performed for pyrochlore iridates Y$_2$Ir$_2$O$_7$ and Pr$_2$Ir$_2$O$_7$. The all-in, all-out…

There are two discrepant experimental results on the magnetic ground state of Y$_{2}$Mn$_{2}$O$_{7}$, one study proposes a spin glass state, while another introduces the material as a ferromagnet. In this study, we attempt to resolve this…

Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…

Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…

Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations…

Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…

Pyrochlore magnets are candidates for spin-ice behavior. We present theoretical simulations of relevance for the pyrochlore family R2Ti2O7 (R= rare earth) supported by magnetothermal measurements on selected systems. By considering long…

The pyrochlore magnet Tb$_{2}$Ti$_{2}$O$_{7}$ shows a lack of magnetic order to low temperatures and is considered to be a quantum spin liquid candidate. We perform time-domain THz spectroscopy on high quality Tb$_{2}$Ti$_{2}$O$_{7}$…