Role of Te in the low dimensional multiferroic material FeTe2O5Br

Using first principles density functional calculations, we study the electronic structure of the low-dimensional multiferroic compound FeTe2O5Br to investigate the origin of the magnetoelectric (ME) effect and the role of Te ions in this system. We find that without magnetism even in the presence of Te-5s lone pairs, the system remains centrosymmetric due to the antipolar orientation of the lone pairs. Our study shows that the exchange striction within the Fe tetramers as well as between them is responsible for the ME effect in FeTe2O5Br. We also find that the Te^4+ ions play an important role in the inter-tetramer exchange striction as well as contribute to the electric polarization in FeTe2O5Br, once the polarization is triggered by the magnetic ordering.Comment: 8 pages, 8 figures, Journal version: http://link.aps.org/doi/10.1103/PhysRevB.88.09440

Magnetic properties of Mn-doped Ge46 and Ba8Ge46 clathrates

We present a detailed study of the magnetic properties of unique cluster assembled solids namely Mn doped Ge46 and Ba8Ge46 clathrates using density functional theory. We find that ferromagnetic (FM) ground states may be realized in both the compounds when doped with Mn. In Mn2Ge44, ferromagnetism is driven by hybridization induced negative exchange splitting, a generic mechanism operating in many diluted magnetic semiconductors. However, for Mn-doped Ba8Ge46 clathrates incorporation of conduction electrons via Ba encapsulation results in RKKY-like magnetic interactions between the Mn ions. We show that our results are consistent with the major experimental observations for this system.Comment: 6 pages, 4 figure

LaSrVMoO6_6: A case study for AA-site covalency-driven local cationic order in double perovskites

An unusual atomic scale chemical fluctuation in LaSrVMoO$_6$, in terms of narrow patches of La,V and Sr,Mo-rich phases, has been probed in detail to understand the origin of such a chemical state. Exhaustive tuning of the equilibrium synthesis parameters showed that the extent of phase separation can never be melted down below an unit cell dimension making it impossible to achieve the conventional $B$-site ordered structure, which establishes that the observed `inhomogeneous' patch-like structure with minimum dimension of few angstroms is a reality in LaSrVMoO$_6$. Therefore, another type of local chemical order, hitherto unknown in double perovskites, gets introduced here. X-ray diffraction, electron microscopy elemental mapping, magnetic, and various spectroscopic studies have been carried out on samples, synthesized under different conditions. These experimental results in conjunction with {\it ab-initio} electronic structure calculation revealed that it is the energy stability, gained by typical La-O covalency as in LaVO$_3$, that leads to the preferential La,V and Sr,Mo ionic proximity, and the consequent patchy structure.Comment: 21 pages, 7 figure

Strain induced band alignment in wurtzite-zincblende InAs heterostructured nanowires

We study band alignment in wurtzite-zincblende polytype InAs heterostructured nanowires using temperature dependent resonance Raman measurements. Nanowires having two different wurtzite fractions are investigated. Using visible excitation wavelengths in resonance Raman measurements, we probe the electronic band alignment of these semiconductor nanowires near a high symmetry point of the Brillouin zone (E$_{1}$ gap). The strain in the crystal structure, as revealed from the shift of the phonon mode, explains the observed band alignment at the wurtzite-zincblende interface. Our experimental results are further supported by electronic structure calculations for such periodic heterostructured interface.Comment: 18 pages, 10 figure

The Anatomy of a Topological Phase Transition in a 2D Chern Insulator

The onset of the topological phase transition in a two-dimensional model for a Chern Insulator, namely the Qi-Wu-Zhang(QWZ) model, is illustrated, with particular emphasis on the appearance of chiral edge-modes. The edge-modes are studied by analysing the dynamics of the edge-states in an equivalent model for a one-dimensional charge pump, using a technique known as dimensional extension. A further real-space analysis allows us to explain the onset of the topological phase transition in terms of time-reversal symmetry breaking and to quantitatively study the localisation of the edge-modes

Effect of Spin Orbit Coupling in non-centrosymmetric half-Heusler alloys

Spin-orbit coupled electronic structure of two representative non-polar half-Heusler alloys, namely 18 electron compound CoZrBi and 8 electron compound SiLiIn have been studied in details. An excursion through the Brillouin zone of these alloys from one high symmetry point to the other revealed rich local symmetry of the associated wave vectors resulting in non-trivial spin splitting of the bands and consequent diverse spin textures in the presence of spin-orbit coupling. Our first principles calculations supplemented with low energy $\boldsymbol{k.p}$ model Hamiltonian revealed the presence of linear Dresselhaus effect at the X point having $D_{2d}$ symmetry and Rashba effect with both linear and non-linear terms at the L point with $C_{3v}$ point group symmetry. Interestingly we have also identified non-trivial Zeeman spin splitting at the non-time reversal invariant W point and a pair of non-degenerate bands along the path $\Gamma$ to L displaying vanishing spin polarization due to the non-pseudo polar point group symmetry of the wave vectors. Further a comparative study of CoZrBi and SiLiIn suggest, in addition, to the local symmetry of the wave vectors, important role of the participating orbitals in deciding the nature and strength of spin splitting. Our calculations identify half-Heusler compounds with heavy elements displaying diverse spin textures may be ideal candidate for spin valleytronics where spin textures can be controlled by accessing different valleys around the high symmetry k-points

The making of ferromagnetic Fe doped ZnO nano-clusters

In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce ferromagnetic interactions between the dopant Fe atoms whereas antiferromagnetic coupling dominates in a neutral defect-free cluster. The calculations also reveal an unusual ionic state of the dopant Fe atom residing at the surface of the cluster, a feature that is important to render the cluster ferromagnetic.Comment: 3 pages, 3 figure

In-plane magnetization orientation driven topological phase transition in OsCl3_3 monolayer

The quantum anomalous Hall effect resulting from the in-plane magnetization in the OsCl$_3$ monolayer is shown to exhibit different electronic topological phases determined by the crystal symmetries and magnetism. In this Chern insulator, the Os-atoms form a two dimensional planar honeycomb structure with an easy-plane ferromagnetic configuration and the required non-adiabatic paths to tune the topology of electronic structure exist for specific magnetic orientations based on mirror symmetries of the system. Using density functional theory (DFT) calculations, these tunable phases are identified by changing the orientation of the magnetic moments. We argue that in contrast to the buckled system, here the Cl-ligands bring non-trivial topology into the system by breaking the in-plane mirror symmetry. The interplay between the magnetic anisotropy and electronic band-topology changes the Chern number and hence the topological phases. Our DFT study is corroborated with comprehensive analysis of relevant symmetries as well as a detailed explanation of topological phase transitions using a generic tight binding model.Comment: 9 pages, 6 figure