Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO.

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA ('screened exchange local density approximation'). Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations generally yield accurate predictions for the fundamental band gaps and valence bands, in favourable agreement with previously reported theoretical studies. For MnO, the band gaps are still underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.

First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO

Using first-principles band structure methods, we have systematically studied the electronic structures, magnetic stabilities, and half-metal properties of 3d transition-metal (TM) doped Rocksalt MgO compounds TMMg3O4 (TM = V, Cr, Mn, Fe, Co, and Ni). The calculations reveal that only CrMg3O4 has a ferromagnetic stability among the six compounds, which is explained by double-exchange mechanism. The magnetic stability is affected by the doping concentration of TM if the top valance band is composed of partially occupied t(2g) states. In addition, CrMg3O4 is a half-metallic ferromagnet. The origins of half-metallic and ferromagnetic properties are explored. The Curie temperature (T-c) of CrMg3O4 is 182 K. And it is hard for CrMg3O4 to deform due to the large bulk modulus and shear modulus, so it is a promising spintronic material. Our calculations provide the first available information on the magnetic properties of 3d TM-doped MgO.

Origins of magnetism in transition metal doped Cul

Cupric iodide is a p-type semiconductor and has a large band gap. Doping of Mn, Co, and Ni are found to make gamma-CuI ferromagnetic ground state, while Cr-doped and Fe-doped CuI systems are stabilized in antiferromagnetic configurations. The origins of the magnetic ordering are demonstrated successfully by the phenomenological band coupling model based on d-d level repulsions between the dopant ions. Furthermore, using a molecular-orbital bonding model, the electronic structures of the doped CuI are well understood. According to Heisenberg model, high-T-C may be expected for CuI:Mn and CuI:Ni if there are no native defects or other impurities.

The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

Electric field driven quantum phase transition between band insulator and topological insulator

We demonstrate theoretically that electric field can drive a quantum phase transition between band insulator to topological insulator in CdTe/HgCdTe/CdTe quantum wells. The numerical results suggest that the electric field could be used as a switch to turn on or off the topological insulator phase, and temperature can affect significantly the phase diagram for different gate voltage and compositions. Our theoretical results provide us an efficient way to manipulate the quantum phase of HgTe quantum wells.

Stress reduction in GaN films on (111) silicon-on-insulator substrate grown by metal-organic chemical vapor deposition

The GaN film was grown on the (111) silicon-on-insulator (SOI) substrate by metal-organic chemical vapor deposition and then annealed in the deposition chamber. A multiple beam optical stress sensor was used for the in-situ stress measurement, and X-ray diffraction (XRD) and Raman spectroscopy were used for the characterization of GaN film. Comparing the characterization results of the GaN films on the bulk silicon and SOI substrates, we can see that the Raman spectra show the 3.0 cm(-1) frequency shift of E-2(TO), and the full width at half maximum of XRD rocking curves for GaN (0002) decrease from 954 arc see to 472 are sec. The results show that the SOI substrates can reduce the tensile stress in the GaN film and improve the crystalline quality. The annealing process is helpful for the stress reduction of the GaN film. The SOI substrate with the thin top silicon film is more effective than the thick top silicon film SOI substrate for the stress reduction. (C) 2007 Elsevier B.V. All rights reserved.

Influence of N doping on the Rashba coefficient, semiconductor-metal transition, and electron effective mass in InSb1-xNx nanowires: Ten-band k center dot p model

The electronic structures of InSb1-xNx nanowires are investigated using the ten-band k center dot p method. It is found that nitrogen increases the Rashba coefficient of the nanowires dramatically. For thick nanowires, the Rashba coefficient may increase by more than 20 times. The semiconductor-metal transition occurs more easily in InSb1-xNx nanowires than in InSb nanowires. The electronic structure of InSb1-xNx nanowires is very different from that of the bulk material. For fixed x the bulk material is a semimetal, while the nanowires are metal-like. In InSb1-xNx bulk material and thick nanowires, an interesting decrease of electron effective mass is observed near k=0 which is induced by the nitrogen, but this phenomenon disappears in thin nanowires.

Semiconductor-metal transition in InSb nanowires and nanofilms under external electric field

The electronic structures, Rashba spin-orbit couplings, and transport properties of InSb nanowires and nanofilms are investigated theoretically. When both the radius of the wire (or the thickness of the film) and the electric field are large, the electron bands and hole bands overlap, and the Fermi level crosses with some bands, which means that the semiconductors transit into metals. Meanwhile, the Rashba coefficients behave in an abnormal way. The conductivities increase dramatically when the electric field is larger than a critical value. This semiconductor-metal transition is observable at the room temperature. (c) 2006 American Institute of Physics.

Electronic and mechanical properties of 5d transition metal mononitrides via first principles

The electronic and mechanical properties of 5d transition metal mononitrides from LaN to AuN are systematically investigated by use of the density-functional theory. For each nitride, Six Structures are considered, i.e., rocksalt, zinc blende, CsCl, wurtzite, NiAs and WC structures. Among the considered structures, rocksalt structure is the most stable for LaN, HfN and ALIN, WC structure for TaN, NiAs structure for WN, wurtzite structure for ReN, OsN, IrN and PtN. The most stable Structure for each nitride is mechanically stable. The formation enthalpy increases from LaN to AuN.