First principles theoretical studies of half-metallic ferromagnetism in CrTe

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.Comment: 11 pages, 14 figure

Nonpolar resistance switching of metal/binary-transition-metal oxides/metal sandwiches: homogeneous/inhomogeneous transition of current distribution

Exotic features of a metal/oxide/metal (MOM) sandwich, which will be the basis for a drastically innovative nonvolatile memory device, is brought to light from a physical point of view. Here the insulator is one of the ubiquitous and classic binary-transition-metal oxides (TMO), such as Fe2O3, NiO, and CoO. The sandwich exhibits a resistance that reversibly switches between two states: one is a highly resistive off-state and the other is a conductive on-state. Several distinct features were universally observed in these binary TMO sandwiches: namely, nonpolar switching, non-volatile threshold switching, and current--voltage duality. From the systematic sample-size dependence of the resistance in on- and off-states, we conclude that the resistance switching is due to the homogeneous/inhomogeneous transition of the current distribution at the interface.Comment: 7 pages, 5 figures, REVTeX4, submitted to Phys. Rev. B (Feb. 23, 2007). If you can't download a PDF file of this manscript, an alternative one can be found on the author's website: http://staff.aist.go.jp/i.inoue

Electronic structure, exchange interactions and Curie temperature in diluted III-V magnetic semiconductors: (GaCr)As, (GaMn)As, (GaFe)As

We complete our earlier (Phys. Rev. B, {\bf 66}, 134435 (2002)) study of the electronic structure, exchange interactions and Curie temperature in (GaMn)As and extend the study to two other diluted magnetic semiconductors (GaCr)As and (GaFe)As. Four concentrations of the 3d impurities are studied: 25%, 12.5%, 6.25%, 3.125%. (GaCr)As and (GaMn)As are found to possess a number of similar features. Both are semi-metallic and ferromagnetic, with similar properties of the interatomic exchange interactions and the same scale of the Curie temperature. In both systems the presence of the charge carriers is crucial for establishing the ferromagnetic order. An important difference between two systems is in the character of the dependence on the variation of the number of carriers. The ferromagnetism in (GaMn)As is found to be very sensitive to the presence of the donor defects, like As$_{\rm Ga}$ antisites. On the other hand, the Curie temperature of (GaCr)As depends rather weakly on the presence of this type of defects but decreases strongly with decreasing number of electrons. We find the exchange interactions between 3d atoms that make a major contribution into the ferromagnetism of (GaCr)As and (GaMn)As and propose an exchange path responsible for these interactions. The properties of (GaFe)As are found to differ crucially from the properties of (GaCr)As and (GaMn)As. (GaFe)As does not show a trend to ferromagnetism and is not half-metallic that makes this system unsuitable for the use in spintronic semiconductor devices

Surface Half-Metallicity of CrAs in the Zinc-Blende Structure

The development of new techniques such as the molecular beam epitaxy have enabled the growth of thin films of materials presenting novel properties. Recently it was made possible to grow a CrAs thin-film in the zinc-blende structure. In this contribution, the full-potential screened KKR method is used to study the electronic and magnetic properties of bulk CrAs in this novel phase as well as the Cr and As terminated (001) surfaces. Bulk CrAs is found to be half-ferromagnetic for all three GaAs, AlAs and InAs experimental lattice constants with a total spin magnetic moment of 3 $\mu_B$. The Cr-terminated surface retains the half-ferromagnetic character of the bulk, while in the case of the As-termination the surface states destroy the gap in the minority-spin band.Comment: 4 pages, 2 figures, new text, new titl

Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te

We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.Comment: 2nd Version: lattice constants calculations added, text revise

Spin-polarized surface state of MnSb(0001)

Knowledge of the spin-dependent electronic structure at surfaces and interfaces plays an increasingly important role when assessing possible use of novel magnetic materials for spintronic applications. It is shown that spin- and angle-resolved photoelectron spectroscopy together with ab initio electronic structure methods provides a full characterization of the surface electronic structure of ferromagnetic MnSb(0 0 0 1). Two different surface reconstructions have been compared in spin- and angle-resolved valence-band photoemission. For annealing at elevated temperatures, the ( 1 x 1)-structure transforms into 2 x 2 and a majority-spin peak appears at - 1.7 eV inside a majority-spin bulk band gap at the surface Brillouin zone centre. Its sensitivity to oxygen supports an interpretation as magnetic compound surface state. Local spin density calculations predict at the same energy (- 1.75 eV) a prominent d(z)2 surface state of majority spin for ( 1 x 1)- Mn terminated MnSb(0 0 0 1) but no such feature for ( 1 x 1)-Sb termination. The calculation shows that neither the bulk nor the surface is half-metallic, in agreement with the expectation for the hexagonal NiAs structure

Appearance of Half-Metallicity in the Quaternary Heusler Alloys

I report systematic first-principle calculations of the quaternary Heusler alloys like Co$_2$[Cr$_{1-x}$Mn$_x$]Al, Co$_2$Mn[Al$_{1-x}$Sn$_x$] and [Fe$_{1-x}$Co$_x$]$_2$MnAl. I show that when the two limiting cases (x=0 or 1) correspond to a half-metallic compound, so do the intermediate cases. Moreover the total spin moment $M_t$ in $\mu_B$ scales linearly with the total number of valence electrons $Z_t$ (and thus with the concentration $x$) following the relation $M_t=Z_t-24$, independently of the origin of the extra valence electrons, confirming the Slater-Pauling behavior of the normal Heusler alloys. Finally I discuss in all cases the trends in the atomic projected DOSs and in the atomic spin moments.Comment: 4 pages, 3 figures, 2 Table

Spin- and energy relaxation of hot electrons at GaAs surfaces

The mechanisms for spin relaxation in semiconductors are reviewed, and the mechanism prevalent in p-doped semiconductors, namely spin relaxation due to the electron-hole exchange interaction, is presented in some depth. It is shown that the solution of Boltzmann-type kinetic equations allows one to obtain quantitative results for spin relaxation in semiconductors that go beyond the original Bir-Aronov-Pikus relaxation-rate approximation. Experimental results using surface sensitive two-photon photoemission techniques show that the spin relaxation-time of electrons in p-doped GaAs at a semiconductor/metal surface is several times longer than the corresponding bulk spin relaxation-times. A theoretical explanation of these results in terms of the reduced density of holes in the band-bending region at the surface is presented.Comment: 33 pages, 12 figures; earlier submission replaced by corrected and expanded version; eps figures now included in the tex

Heteroepitaxial growth of ferromagnetic MnSb(0001) films on Ge/Si(111) virtual substrates

Molecular beam epitaxial growth of ferromagnetic MnSb(0001) has been achieved on high quality, fully relaxed Ge(111)/Si(111) virtual substrates grown by reduced pressure chemical vapor deposition. The epilayers were characterized using reflection high energy electron diffraction, synchrotron hard X-ray diffraction, X-ray photoemission spectroscopy, and magnetometry. The surface reconstructions, magnetic properties, crystalline quality, and strain relaxation behavior of the MnSb films are similar to those of MnSb grown on GaAs(111). In contrast to GaAs substrates, segregation of substrate atoms through the MnSb film does not occur, and alternative polymorphs of MnSb are absent