相关论文: Ferromagnetism in Mn Substituted Zirconia: A Densi…

We have investigated the magnetic properties of non-doped ZnO nanostructures by using {\it ab initio} total energy calculations. Contrary to many proposals that ferromagnetism in non-doped semiconductors should be induced by intrinsic point…

Diluted magnetic semiconductors possessing intrinsic static magnetism at high temperatures represent a promising class of multifunctional materials with high application potential in spintronics and magneto-optics. In the hexagonal Fe-doped…

We report magnetism in carbon doped ZnO. Our first-principles calculations based on density functional theory predicted that carbon substitution for oxygen in ZnO results in a magnetic moment of 1.78 $\mu_B$ per carbon. The theoretical…

Using the first-principles density functional approach, we investigate Ca$_2$FeOsO$_6$, a material of double perovskite structure synthesized recently. According to the calculations, Ca$_2$FeOsO$_6$ is a ferrimagnetic Mott-insulator…

We report on a theoretical study of electronic and magnetic properties of hydrogen-saturated InSe nanoribbons (H-ZISNs). Based on hybrid-functional first-principles calculations, we find that H-ZISNs exhibit tunable half-metallicity and…

We present a comprehensive theory of the temperature- and disorder-dependence of half-metallic ferrimagnetism in the double perovskite Sr$_2$FeMoO$_6$ (SFMO) with $T_c$ above room temperature. We show that the magnetization $M(T)$ and…

Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…

The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant) [Zhu et al., Phys. Rev. Lett. 100,…

Emergency of superconductivity at the instabilities of antiferromagnetism (AFM), spin/charge density waves has been widely recognized in unconventional superconductors. In copper-oxide superconductors, spin fluctuations play a predominant…

We perform first-principles calculations based on density functional theory to study quasi one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen,…

The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…

Using the first-principles density functional approach, we investigate a material Pr$_2$MgIrO$_6$ (PMIO) of double perovskite structure synthesized recently. According to the calculations, PMIO is a magnetic Mott-Hubbard insulator…

We present in this paper the changes in the room temperature magnetic property of ZnO on Mn doping prepared using solvo-thermal process. The zero field cooled (ZFC) and field cooled (FC) magnetisation of undoped ZnO showed bifurcation and…

We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F.…

We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…

Films of ZnO doped with magnetic ions, Mn and Co and, in some cases, with Al have been fabricated with a very wide range of carrier densities. Ferromagnetic behaviour is observed in both insulating and metallic films, but not when the…

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…

The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…

Doping change and distortion effect on the double-exchange ferromagnetism are studied within a simplified double-exchange model. The presence of distortion is modelled by introducing the Falicov-Kimball interaction between itinerant…

Hafnia-based ferroelectrics are revolutionizing the data storage industry and the field of ferroelectrics, with improved materials and devices being reported monthly. However, full understanding and control has not been reached yet and the…