相关论文: Theoretical study on copper's energetics and magne…

Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…

Spin-$1/2$ chains with alternating antiferromagnetic and ferromagnetic couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density matrix…

Using Density Functional Theory (DFT) calculations and Monte-Carlo (MC) simulations, we investigate the recently reported magnetic transition in B2 Al-Cr-Co alloys. The Cr sublattice is alloyed with different amounts of Co in the…

We studied structural and magnetic properties of a series of insulating double perovskite compounds, La$_{2-x}$Sr$_{x}$CuRuO$_{6}$ (0 $\le$ x $\le$ 1), representing doping via \textit{A}-site substitution. The end members…

Motivated by the unconventional properties and rich phase diagram of NaxCoO2 we consider the electronic and magnetic properties of a two-dimensional Hubbard model on an isotropic triangular lattice doped with electrons away from…

Dynamical magnetic levitation has attracted broad interest in the realm of physics and engineering. The stability analysis of such system is of great significance for practical applications. In this work, we investigate the stable magnetic…

Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional…

We present an ab initio study of pure and doped TiO2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order.…

We study the magnetic properties of single crystals of rutile TiO2 implanted with cobalt for various fluences. The temperature variation of zero field cooled(ZFC) and field cooled (FC) magnetization shows a much higher blocking temperature…

RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…

We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…

Structural and electronic properties comparison between anatase, rutile and monoclinic TiO2(B) titania polymorphs in bulk and related nanostructures simulated by two-dimensional slabs has been performed by means of density functional theory…

We use density functional theory calculations to show that the LaAlO3|SrTiO3 interface between insulating perovskite oxides is borderline in satisfying the Stoner criterion for itinerant ferromagnetism and explore other oxide combinations…

We present theoretical evidence for local magnetic moments on Ti3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment [S. Zhou, et al., Phys. Rev. B 79, 113201 (2009)]. Results of our first-principles GGA+U…

Phonon density of states calculation shows that a new TiO2 polymorph with tridymite structure is mechanically stable. Enthalpies of 9 TiO2 polymorphs under different pressure are presented to study the relative stability of the TiO2…

We report near room temperature ferromagnetic as well as low temperature antiferromagnetic correlations in Mn doped Cobalt Tellurate (CMTO) solid solutions using thorough magnetization studies. For all the composition the solid solutions…

The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…

Ruthenium oxide with the rutile structure is one of example of altermagnets. These systems are characterized by compensated magnetic moments (typical for antiferromagnets) and strong time reversal symmetry breaking (typical for…

The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the…

The mechanism of electron pairing in high-temperature superconductors is still the subject of intense debate. Here, we provide direct evidence of the role of structural dynamics, with selective atomic motions (buckling of copper-oxygen…