Related papers: Electronic correlation, magnetic structure and mag…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…

Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…

Electronic structure of ferromagnetic half-metal CrO$_2$ was studied by means of 53Cr nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT). The measured NMR spectrum consists of three distinct spectral lines and…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

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…

The interlayer magnetic interaction in bilayer CrI$_3$ plays a crucial role for its device applications. In this work, we studied the interlayer magnetic interaction in $\pi/3$-twisted bilayer CrI$_3$ using first-principles calculations.…

The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…

We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d- or f-electrons by combining density functional…

We present a systematic density functional theory (DFT) plus Hubbard $U$ study of structural trends and the stability of different magnetically ordered states across the rare-earth nickelate series, $R$NiO$_3$, with $R$ from Lu to La. In…

We propose a new class of magnetic proximity effects based on the spin dependent hybridization between the electronic states at the Fermi energy in a non-magnetic conductor and the narrow spin split bands of a ferromagnetic insulator.…

An efficient method for computing the Landauer-Buettiker conductance of an open quantum system within DFT+U is presented. The Hubbard potential is included in electronic structure and transport calculations as a simple renormalization of…

LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…

We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…

Few-layer CrI$_3$ is the most known example among two-dimensional (2D) ferromagnets, which have attracted growing interest in recent years. Despite considerable efforts and progress in understanding the properties of 2D magnets both from…

Various noncollinear spin textures and magnetic phases have been predicted in twisted two-dimensional CrI$_3$ due to competing ferromagnetic (FM) and antiferromagnetic (AFM) interlayer exchange from moir\'e stacking - with potential…

The exploration of magnetism in two-dimensional layered materials has attracted extensive research interest. For the monoclinic phase CrI3 with interlayer antiferromagnetism, finding a static and robust way of realizing the intrinsic…

With help of ab initio density functional theory calculation, DFT+U, and hybrid functional HSE06, we revisit the layer dependent electronic structure and magnetic properties of pristine and 3d transition metal Cr doped MoS$_2$ monolayer and…

These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…

We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…