相关论文: First-principles study of the electronic and magne…

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…

In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…

Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the…

One-band Hubbard model with hopping parameter $t$ and Coulomb repulsion $U$ is considered at half filling. By means of the Schwinger bosons and slave Fermions representation of the electron operators and integrating out the spin-singlet…

The magnetic groundstate of RuO$_2$ remains controversial, with experimental evidence for a nonmagnetic groundstate of ideal bulk material and indications of a magnetic state in strained thin films. Here, I investigate the N\'eel…

In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+U framework to explore the electronic and magnetic properties of CrSb2 under varying hydrostatic pressures. CrSb2 exhibits…

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…

We present calculations of the magnetic ground state of Cs_2CuCl_4 in an applied magnetic field, with the aim of understanding the commensurately ordered state that has been discovered in recent experiments. This layered material is a…

We investigate the magnetic and electronic properties of the Gd$T_2$Zn$_{20}$ ($T$ = Fe and Co) compounds using X-ray resonant magnetic scattering (XRMS), X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism…

Gd6FeBi2 is reported as the only one room-temperature magnet with a Curie temperature (Tc) of ca. 350 K among more than hundreds of compounds with its structural type, which makes it more attractive in potential applications. To reveal the…

The elastic properties of URu$_2$Si$_2$ in the high-magnetic field region above 40 T, over a wide temperature range from 1.5 to 120 K, were systematically investigated by means of high-frequency ultrasonic measurements. The investigation…

We have studied the electronic and magnetic properties of the A- and B-site-ordered perovskite CaCu3Re2Fe2O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb…

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…

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…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

A detailed microscopic and quantitative description of the electronic and magnetic properties of Gd$^{3+}$-doped YCo$_{2}$Zn$_{20}$ single crystals (Y$_{1-x}$Gd$_{x}$Co$_{2}$Zn$_{20}$: (0.002 $\lesssim x \leq $ 1.00) is reported through a…

We present a temperature-dependent reflectivity study of single crystals of the ternary intermetallic compounds GdCu$_2$Ge$_2$ and GdCuAl$_3$ over a broad spectral range (100-18000 cm$^{-1}$, equivalent to 12 meV-2.23 eV) down to 13 K.…

We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…

The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…

We revisit the electronic structure of Ni, using the density functional theory (DFT) and dynamical mean-field theory (DMFT) for the theoretical description of its electronic structure properties along with finite-temperature magnetism. Our…