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Coexistence of Half-Metallic Itinerant Ferromagnetism with Local-Moment Antiferromagnetism in Ba{0.60}K{0.40}Mn2As2  [PDF]
Abhishek Pandey,B. G. Ueland,S. Yeninas,A. Kreyssig,A. Sapkota,Yang Zhao,J. S. Helton,J. W. Lynn,R. J. McQueeney,Y. Furukawa,A. I. Goldman,D. C. Johnston
Physics , 2013, DOI: 10.1103/PhysRevLett.111.047001
Abstract: Magnetization, nuclear magnetic resonance, high-resolution x-ray diffraction and magnetic field-dependent neutron diffraction measurements reveal a novel magnetic ground state of Ba{0.60}K{0.40}Mn2As2 in which itinerant ferromagnetism (FM) below a Curie temperature TC = 100 K arising from the doped conduction holes coexists with collinear antiferromagnetism (AFM) of the Mn local moments that order below a Neel temperature TN = 480 K. The FM ordered moments are aligned in the tetragonal ab-plane and are orthogonal to the AFM-ordered Mn moments that are aligned along the c-axis. The magnitude and nature of the low-T FM ordered moment correspond to complete polarization of the doped-hole spins (half-metallic itinerant FM) as deduced from magnetization and ab-plane electrical resistivity measurements.
Robust half-metallic ferromagnetism in the zincblende CrSb  [PDF]
Bang-Gui Liu
Physics , 2002, DOI: 10.1103/PhysRevB.67.172411
Abstract: Using the accurate first-principle method within density-functional theory, we systematically study CrSb in the zincblende (zb) structure. The zb CrSb is predicted of robust half-metallic ferromagnetism (HMFM) with a magnetic moment of 3.000 $\mu_B$ per formula. It is much better than other zb compounds with HMFM because its spin-flip gap reaches 0.774 eV at the equilibrium volume and persists nonzero with its volume changing theoretically from -21% to +60%. It is found there may be a common mechanism for the HMFM in all the zb Cr- and Mn-pnictides. Since being compatible with the III-V semiconductors, this excellent HMFM of the zb CrSb should be useful in spin electronics and other applications.
Bulk experimental evidence of half-metallic ferromagnetism in doped manganites  [PDF]
Guo-meng Zhao,H. Keller
Physics , 2000, DOI: 10.1103/PhysRevB.63.172411
Abstract: We report precise measurements and quantitative data analysis on the low-temperature resistivity of several ferromagnetic manganite films. We clearly show that there exists a T^{4.5} term in low-temperature resistivity, and that this term is in quantitative agreement with the quantum theory of two-magnon scattering for half metallic ferromagnets. Our present results provide the first bulk experimental evidence of half-metallic ferromagnetism in doped manganites.
Stable half-metallic ferromagnetism in nonstoichiometric cubic binary chromium chalcogenides  [PDF]
San-Dong Guo,Bang-Gui Liu
Physics , 2009, DOI: 10.1209/0295-5075/88/67007
Abstract: We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles calculations. We optimize their structures, and then calculate their magnetic moments, electronic structures, formation heats, and elastic moduli and investigate their structural stability and robustness of ferromagnetism against antiferromagnetic fluctuations. Our calculated results show that the three sulvanite phases are structurally stable and ferromagnetically robust, and hence could be realized as epitaxial thin films. We attribute the structural and ferromagnetic stability and the better half-metallicity to their special effective Cr valence 2.667+. These findings will open doors for much more high-performance spintronic materials compatible with current semiconductor technology.
Mechanisms and origins of half-metallic ferromagnetism in CrO2  [PDF]
I. V. Solovyev,I. V. Kashin,V. V. Mazurenko
Physics , 2015, DOI: 10.1103/PhysRevB.92.144407
Abstract: 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 magnetorecording and regarded as a promising spintronic material. Nevertheless, the key question "Why is it ferromagnetic?" remains largely unanswered, despite general interest to the problem and practical importance of CrO2. In the present work we challenge this question by combining first-principles electronic structure calculations with the model Hamiltonian approach and modern many-body methods for treating electron correlations. Our analysis demonstrates that the problem is indeed highly nontrivial: at the first glance, the ferromagnetism in CrO2 can be easily explained by Hund's rule related exchange processes in the narrow t2g band. However, the electron correlations, rigorously treated in the frameworks of dynamical mean-field theory, tend to destabilize this state. The ferromagnetism reemerges if, besides conventional kinetic energy changes in the t2g band, to consider other mechanism, involving direct exchange and magnetic polarization of the oxygen band. We show how all these contributions can be evaluated using first-principles electronic structure calculations. Our results explain the overall stability of the ferromagnetic state and provide the firm microscopic basis for understanding the magnetism of CrO2.
Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides  [PDF]
Wen-Hui Xie,Ya-Qiong Xu,Bang-Gui Liu,D G Pettifor
Physics , 2003, DOI: 10.1103/PhysRevLett.91.037204
Abstract: An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent half-metallic ferromagnets with large half-metallic gaps (up to 0.88 eV). They are mechanically stable and approximately 0.31-0.53 eV per formula unit higher in total energy than the corresponding nickel-arsenide ground-state phases, and therefore would be grown epitaxially in the form of films and layers thick enough for spintronic applications.
Half-Metallic Ferromagnetism and the spin polarization in CrO$_2$  [PDF]
L. Chioncel,H. Allmaier,E. Arrigoni,A. Yamasaki,M. Daghofer,M. I. Katsnelson,A. I. Lichtenstein
Physics , 2006, DOI: 10.1103/PhysRevB.75.140406
Abstract: 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 non-quasiparticle states, which were recently observed as almost currentless minority spin states near the Fermi energy in resonant scattering experients. At zero temperatures, Variational Cluster Approach calculations support the half-metallic nature of CrO$_2$ as seen in superconducting point contact spectroscopy. The combination of these two techniques allowed us to qualitatively describe the spin-polarization in CrO$_2$.
Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO$_{3}$  [PDF]
Gul Rahman,Saad Sarwar
Physics , 2015,
Abstract: Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO has a lower energy in ferromagnetic state as compared with antiferromagnetic state. At the equilibrium volume, BFO shows metallic behavior, however, under a large tensile strain ($\sim25\%$), BFO shows half-metallic behavior consistent with the integer magnetic moment of $4.0\mu_{\rm{B}}$/fu mainly caused by the $t_{2g}$ and $e_{g}$ electrons of Fe. Including a Hubbard-like contribution $U$ (LSDA$+U$) on Fe $d$ states induced half-metallic bahvior without external strain, which indicates that $U$ can be used to tune the electronic structure of BFO. The magnetic moments remained robust against $\sim 10\%$ compressive and tensile strain. At large compressive (tensile) strain, the half-metallicity of BFO is mainly destroyed by the Fe-$d$ (O-$p$) electrons in agreement with the non-integer value of the magnetic moments of BFO.
First principles theoretical studies of half-metallic ferromagnetism in CrTe  [PDF]
Y. Liu,S. K. Bose,J. Kudrnovsky
Physics , 2010, DOI: 10.1103/PhysRevB.82.094435
Abstract: Using full-potential linear augmented plane wave method (FP-LAPW) and the density functional theory, we have carried out a systematic investigation of the electronic, magnetic, and cohesive properties of the chalcogenide CrTe in three competing structures: rock-salt (RS), zinc blende (ZB) and the NiAs-type (NA) hexagonal. Although the ground state is of NA structure, RS and ZB are interesting in that these fcc-based structures, which can possibly be grown on many semiconductor substrates, exhibit half-metallic phases above some critical values of the lattice parameter. We find that the NA structure is not half-metallic at its equilibrium volume, while both ZB and RS structures are. The RS structure is more stable than the ZB, with an energy that is lower by 0.25 eV/atom. While confirming previous results on the half-metallic phase in ZB structure, we provide hitherto unreported results on the half-metallic RS phase, with a gap in the minority channel and a magnetic moment of 4.0 $\mu_{B}$ per formula unit. A comparison of total energies for the ferromagnetic (FM), non-magnetic (NM), and antiferromagnetic (AFM) configurations shows the lowest energy configuration to be FM for CrTe in all the three structures. The FP-LAPW calculations are supplemented by linear muffin-tin orbital (LMTO) calculations using both local density approximation (LDA) and LDA+U method. The exchange interactions and the Curie temperatures calculated via the linear response method in ZB and RS CrTe are compared over a wide range of the lattice parameter. The calculated Curie temperatures for the RS phase are consistently higher than those for the ZB phase.
Half-metallic ferromagnetism induced by dynamic electron correlations in VAs  [PDF]
L. Chioncel,Ph. Mavropoulos,M. Le?ai?,S. Blügel,E. Arrigoni,M. I. Katsnelson,A. I. Lichtenstein
Physics , 2006, DOI: 10.1103/PhysRevLett.96.197203
Abstract: The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state obtained by density-functional calculations, dynamical correlations induce a closing of the gap and produce a half-metallic ferromagnetic state. These results emphasize the importance of dynamic correlations in materials suitable for spintronics.
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