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We study the electronic and magnetic properties of T$_2$AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+$U$) in the…

Materials Science · Physics 2023-05-26 L. V. Bekenov , S. V. Moklyak , B. F. Zhuravlev , Yu. N. Kucherenko , V. N. Antonov

The electronic structure and magnetic ordering in La$_{1-x}$Pr$_x$Co$_2$P$_2$ ($x=$0, 0.25, and 1) phosphides have been studied theoretically using the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure…

Materials Science · Physics 2015-10-23 L. V. Bekenov , S. V. Moklyak , V. N. Antonov

The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…

Strongly Correlated Electrons · Physics 2009-11-10 A. Toropova , G. Kotliar , S. Y. Savrasov , V. S. Oudovenko

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…

Materials Science · Physics 2025-05-19 Vojtěch Chlan , Anna A. Shmyreva , Helena Štěpánková

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…

Strongly Correlated Electrons · Physics 2025-04-21 L. V. Bekenov , D. V. Mazur , B. F. Zhuravlev , S. V. Moklyak , Yu. N. Kucherenko , V. N. Antonov

Quaternary Heusler alloys Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure and spectroscopic properties were calculated using the full relativistic…

Using circularly polarised radiation and a combination of bulk-sensitive hard X-ray photoelectron spectroscopy and X-ray-absorption spectroscopy (XAS) we studied the electronic and magnetic structure of epitaxial Mn$_{1.8}$Co$_{1.2}$Ga thin…

The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…

Materials Science · Physics 2009-10-31 I. I. Mazin , D. J. Singh , Claudia Ambrosch-Draxl

Chromium dioxide (CrO2) offers a rare example of metallic ferromagnetism among stoichiometric transition-metal oxides. What makes it even more remarkable is the half-metallic electronic structure. Today, CrO2 is widely used in…

Strongly Correlated Electrons · Physics 2015-10-19 I. V. Solovyev , I. V. Kashin , V. V. Mazurenko

Chromium dioxide CrO$_2$ belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is to act as a metal in one spin orientation and as semiconductor or insulator in the opposite one. Despite numerous…

The magnetism in the inherently nanolaminated ternary MAX-phase Cr$_{2}$GeC is investigated by element-selective, polarization and temperature-dependent, soft X-ray absorption spectroscopy and X-ray magnetic circular dichroism. The…

Materials Science · Physics 2020-02-26 Martin Magnuson , Maurizio Mattesini

We have performed a theoretical study of the magnetic circular dichroism in the x-ray absorption spectra (XMCD) of the equiatomic CoPt and FePt ordered alloys as a function of the spin quantization axis. We found that the magnetization axis…

Materials Science · Physics 2007-05-23 I. Galanakis , M. Alouani , H. Dreyssé

We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of…

Strongly Correlated Electrons · Physics 2014-04-15 L. Chioncel , H. Allmaier , E. Arrigoni , A. Yamasaki , M. Daghofer , M. I. Katsnelson , A. I. Lichtenstein

Coupling between spin, orbital, charge, and lattice degrees of freedom in transition-metal oxides produces a variety of electronic and magnetic phenomena of importance for future technologies. Here, we explore the electronic band structure…

Doped Heusler compounds Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure of the ordered, doped Heusler compound Co$_2$Cr$_{1-x}$Fe$_{x}$Al ($x=n/4,…

The half-metallic Heusler compound Co$_2$MnSi is a very attractive material for spintronic devices because it exhibits very high tunnelling magnetoresistance ratios. This work reports on a spectroscopic investigation of thin Co$_2$MnSi…

Cr 2p core excited XAS and XMCD spectra of ferromagnetic Cr$_{1-\delta}$Te with several concentrations of $\delta$=0.11-0.33 and ferrimagnetic Cr$_{5}$S$_{6}$ have been measured. The observed XMCD lineshapes are found to very weakly depend…

Materials Science · Physics 2009-11-10 K. Yaji , A. Kimura , C. Hirai , M. Taniguchi , M. Koyama , H. Sato , K. Shimada , A. Tanaka , T. Muro , S. Imada , S. Suga

Using resonant soft X-ray techniques we follow the magnetic behavior of a strained epitaxial film of CoCr2O4, a type-II multiferroic. The film is [110]-oriented, such that both the ferroelectric and ferromagnetic moments can coexist in…

X-ray magnetic circular dichroism spectroscopy has been used to characterize the electronic structure and magnetic moment of Cr$_2^+$. Our results indicate that the removal of a single electron from the $4s\sigma_g$ bonding orbital of…

The orbital and spin magnetic moments, and the X-ray-magnetic circular-dichroism (XMCD) spectra at the $M_{4,5}$ edges of the U atoms in a UAs/Co multilayer and in an $\alpha$-U film are calculated within the framework of the…

Strongly Correlated Electrons · Physics 2009-11-10 Matej Komelj , Natasa Stojic
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