| 1. |
- Bengone, Oliver, et al.
(author)
-
Electronic structure and transport properties of CrAs/GaAs/CrAs trilayers from first principles theory
- 2004
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 70:3
-
Journal article (peer-reviewed)abstract
- We present a theoretical study of the transport properties of a CrAs/GaAs/CrAs trilayer. The theory was based on a first principles method for calculating the electronic structure, in combination with a Kubo-Landauer approach for calculating the transport properties in a current perpendicular to the plane geometry. We have also investigated the electronic structure and the magnetic properties of this trilayer, with special focus on electronic and magnetic properties at the CrAs/GaAs interface. Finally, we have studied the effects of chemical disorder on the transport properties, in particular the influence of As antisites at both the Cr and Ga sites.
|
|
| 2. |
- Bengone, Oliver, et al.
(author)
-
Origin of the negative giant magnetoresistance effect in Co1-xCrx/Cu/Co (111) trilayers
- 2004
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 69:9, s. 092406-
-
Journal article (peer-reviewed)abstract
- We present a theoretical study on Co1-xCrx/Cu/Co (111) trilayers, where a transition from positive to negative giant magnetoresistance effect has been observed experimentally, with increasing thickness of the alloyed layer. The theory, based on a recently implemented conductance calculation, reproduces quantitatively this observation, and the effect is found to be caused by alloying effects, due to a virtual bound Cr d state in the majority spin channel of the Co-Cr layer.
|
|
| 3. |
- Bergqvist, Lars, 1976-, et al.
(author)
-
Magnetic percolation in diluted magnetic semiconductors
- 2004
-
In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 93:13, s. 137202-
-
Journal article (peer-reviewed)abstract
- We demonstrate that the magnetic properties of diluted magnetic semiconductors are dominated by short ranged interatomic exchange interactions that have a strong directional dependence. By combining first principles calculations of interatomic exchange interactions with a classical Heisenberg model and Monte Carlo simulations, we reproduce the observed critical temperatures of a broad range of diluted magnetic semiconductors. We also show that agreement between theory and experiment is obtained only when the magnetic atoms are randomly positioned. This suggests that the ordering of diluted magnetic semiconductors is heavily influenced by magnetic percolation, and that the measured critical temperatures should be very sensitive to details in the sample preparation, in agreement with observations.
|
|
| 4. |
- Eriksson, Olle, et al.
(author)
-
Electronic structure and magnetism of diluted magnetic semiconductors
- 2004
-
In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 16:48, s. S5481-S5489
-
Journal article (peer-reviewed)abstract
- The electronic structure and magnetism of selected diluted magnetic semiconductors (DMS) is reviewed. It is argued that the effect of antisite defects plays an important role in the magnetism of DMS materials and that these defects lower the saturation moment and ordering temperature. We also show that the interatomic exchange of these materials is short ranged. By combining first principles calculations of interatomic exchange interactions with a classical Heisenberg model and Monte Carlo simulations, we show that-the observed critical temperatures of a broad range of diluted magnetic semiconductors, involving Mn-doped GaAs and GaN as well as Cr-doped ZnTe, are reproduced with good accuracy. We show that agreement between theory and experiment is obtained only when the magnetic atoms are randomly positioned on the Ga (or Zn) sites. This suggests that the ordering of DMS materials is heavily influenced by magnetic percolation and that the measured critical temperatures should be very sensitive to details in the sample preparation, in agreement with observations.
|
|
| 5. |
- Kudrnovsky, J., et al.
(author)
-
Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys
- 2014
-
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 90:13, s. 134408-
-
Journal article (peer-reviewed)abstract
- The electronic, thermodynamical, and transport properties of ordered Fe3X (X = Al, Si) alloys are studied from first principles. We present here a unified approach to the phase stability, the estimate of the Curie temperature, the temperature dependence of sublattice magnetizations, magnon spectra, the spin-stiffnesses, and residual resistivities. An important feature of the present study is that all calculated physical properties are determined in the framework of the same first-principles electronic structure model combined with the effective Ising and Heisenberg Hamiltonians used for study of the thermodynamical properties of alloys. Curie temperatures, spin-stiffnesses, and magnon spectra are determined using the same calculated exchange integrals. Finally, the transport properties are calculated using the linear-response theory. Our theoretical estimates compare well with available experimental data. In particular, calculations predict (in agreement with experiment) the ordered D0(3) phase as the ground-state alloy structure, demonstrate that a correct relation of Curie temperatures of Fe3Al/Fe3Si alloys can be obtained only by going beyond a simple mean-field approximation, provide reasonable estimates of spin-stiffnesses, and give resistivities compatible with structural disorder observed in the experiment. Although the calculated temperature dependences of the Fe magnetization on different sublattices are similar, they nevertheless deviate more than in the experiment, and we discuss a possible origin.
|
|
| 6. |
- Sanyal, Biplab, et al.
(author)
-
Ordering and segregation in XPt (X=V, Cu, and Au) random alloys - art. no. 134111
- 2001
-
In: PHYSICAL REVIEW B. - : AMERICAN PHYSICAL SOC. - 0163-1829. ; 6413:13, s. 4111-+ Language: English
-
Journal article (peer-reviewed)abstract
- We examine the phase stability and the ordering tendencies of some Pt-based fcc random alloys using the generalized perturbation method (GPM) implemented in the linear muffin-tin orbitals (LMTO) basis. The reference medium for the GPM is chosen as the com
|
|
| 7. |
- Sato, K., et al.
(author)
-
First-principles theory of dilute magnetic semiconductors
- 2010
-
In: Reviews of Modern Physics. - : APS. - 0034-6861 .- 1539-0756. ; 82:2, s. 1633-1690
-
Journal article (peer-reviewed)abstract
- This review summarizes recent first-principles investigations of the electronic structure and magnetism of dilute magnetic semiconductors (DMSs), which are interesting for applications in spintronics. Details of the electronic structure of transition-metal-doped III-V and II-VI semiconductors are described, especially how the electronic structure couples to the magnetic properties of an impurity. In addition, the underlying mechanism of the ferromagnetism in DMSs is investigated from the electronic structure point of view in order to establish a unified picture that explains the chemical trend of the magnetism in DMSs. Recent efforts to fabricate high-TC DMSs require accurate materials design and reliable TC predictions for the DMSs. In this connection, a hybrid method (ab initio calculations of effective exchange interactions coupled to Monte Carlo simulations for the thermal properties) is discussed as a practical method for calculating the Curie temperature of DMSs. The calculated ordering temperatures for various DMS systems are discussed, and the usefulness of the method is demonstrated. Moreover, in order to include all the complexity in the fabrication process of DMSs into advanced materials design, spinodal decomposition in DMSs is simulated and we try to assess the effect of inhomogeneity in them. Finally, recent works on first-principles theory of transport properties of DMSs are reviewed. The discussion is mainly based on electronic structure theory within the local-density approximation to density-functional theory.
|
|
