Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine.

Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc2) films on a stepped passivated Si(100)2×1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insights into the electronic structure. Photoelectron spectroscopy measurements have not revealed any noticeable interaction of LuPc2 with the H-passivated Si surface. The presented study can be considered to give a comprehensive description of the LuPc2 molecular electronic structure. The DFT calculations reveal the interaction of the two molecular rings with each other and with the metallic center forming new kinds of orbitals in between the phthalocyanine rings, which allows to better understand the experimentally obtained NEXAFS results.

Improved gas sensing activity in structurally defected bilayer graphene.

Graphene is a two-dimensional material with a capability of gas sensing, which is here shown to be drastically improved by inducing gentle disorder in the lattice. We report that by using a focused ion beam technique, controlled disorder can be introduced into the graphene structure through Ga(+) ion irradiation. This disorder leads to an increase in the electrical response of graphene to NO(2) gas molecules by a factor of three in an ambient environment (air). Ab initio density functional calculations indicate that NO(2) molecules bind strongly to Stone-Wales defects, where they modify electronic states close to the Fermi level, which in turn influence the transport properties. The demonstrated gas sensor, utilizing structurally defected graphene, shows faster response, higher conductivity changes and thus higher sensitivity to NO(2) as compared to pristine graphene.

Efficient parameterisation of non-collinear energy landscapes in itinerant magnets.

Magnetic exchange interactions determine the magnetic groundstate, as well as magnetic excitations of materials and are thus essential to the emerging and fast evolving fields of spintronics and magnonics. The magnetic force theorem has been used extensively for studying magnetic exchange interactions. However, short-ranged interactions in itinerant magnetic systems are poorly described by this method and numerous strategies have been developed over the years to overcome this deficiency. The present study supplies a fully self-consistent method for systematic investigations of exchange interactions beyond the standard Heisenberg model. In order to better describe finite deviations from the magnetic ground state, an extended Heisenberg model, including multi-spin interactions, is suggested. Using cross-validation analysis, we show that this extended Heisenberg model gives a superior description for non-collinear magnetic configurations. This parameterisation method allows us to describe many different itinerant magnetic systems and can be useful for high-throughput calculations.

Interface control of electronic transport across the magnetic phase transition in SrRuO3/SrTiO3 heterointerface.

The emerging material class of complex-oxides, where manipulation of physical properties lead to new functionalities at their heterointerfaces, is expected to open new frontiers in Spintronics. For example, SrRuO3 is a promising material where external stimuli like strain, temperature and structural distortions control the stability of electronic and magnetic states, across its magnetic phase transition, useful for Spintronics. Despite this, not much has been studied to understand such correlations in SrRuO3. Here we explore the influence of electron-lattice correlation to electron-transport, at interfaces between SrRuO3 and Nb:SrTiO3 across its ferromagnetic transition, using a nanoscale transport probe and first-principles calculations. We find that the geometrical reconstructions at the interface and hence modifications in electronic structures dominate the transmission across its ferromagnetic transition, eventually flipping the charge-transport length-scale in SrRuO3. This approach can be easily extended to other devices where competing ground states can lead to different functional properties across their heterointerfaces.

Small hole polaron in CdTe: Cd-vacancy revisited.

The characteristics of electronic states of Cd-vacancies in CdTe, an important semiconductor for various technological applications, are under debate both from theoretical and experimental points of view. Experimentally, the Cd-vacancy in its negative charge state is found to have C3v symmetry and a (-1/-2) transition level at 0.4 eV. Our first principles density functional calculations with hybrid functionals confirm for the first time these experimental findings. Additionally, we find that the C3v symmetry and the position of the (-1/-2) transition level are caused by the formation of a hole polaron localised at an anionic site around the vacancy.

Adenocysitc carcinoma of the uterine cervix: a clinicopathologic study.

Eight cases of adenocystic carcinoma of the uterine cervix, a rare histologic variant, are presented, with a brief review of 41 cases previously reported in the literature. They represent only 0.27% of 3254 cervical carcinomas that we encountered between 1962 and 1977. In all eight cases, there was early parametrial involvement, and the majority behaved aggressively. All eight patients were multiparas, and six of them were postmenopausal. Interestingly, including this series, 15 of 49 reported cases of this entity have been from India.

Blood group specific substances in saliva of patients with cervical carcinoma.

Secretion of blood group specific substances in saliva of 380 patients with carcinoma of the cervix was studied, along with age-matched controls. The study shows that carcinoma of the uterine cervix is much more common in non-secretors (55.0%) than in secretors (45.0%). Statistically, this difference was found to be highly significant (P less than 0.001).+

Emergence of spin spiral magnetic order in Mn based inverse Heusler alloys.

In this article we demonstrate, by first principles density functional calculations, the emergence of spin-spiral magnetic order in Mn2NiX(X=Al,Ga,In,Sn) inverse Heusler alloys with the application of pressure. This noncollinearity originates from the features in the band structures and the nesting of fermi surfaces of collinear spin bands. The calculated interatomic magnetic exchange parameters suggest that the frustrations in the Mn sublattice with octahedral symmetry are responsible for the stabilization of a noncollinear state. We propose that the pressure induced stabilization of spin-spiral magnetic order is a general feature of magnetic alloys crystallizing in inverse Heusler structures.

The dipole moment of the spin density as a local indicator for phase transitions.

The intra-atomic magnetic dipole moment - frequently called ⟨Tz⟩ term - plays an important role in the determination of spin magnetic moments by x-ray absorption spectroscopy for systems with nonspherical spin density distributions. In this work, we present the dipole moment as a sensitive monitor to changes in the electronic structure in the vicinity of a phase transiton. In particular, we studied the dipole moment at the Fe(2+) and Fe(3+) sites of magnetite as an indicator for the Verwey transition by a combination of x-ray magnetic circular dichroism and density functional theory. Our experimental results prove that there exists a local change in the electronic structure at temperatures above the Verwey transition correlated to the known spin reorientation. Furthermore, it is shown that measurement of the dipole moment is a powerful tool to observe this transition in small magnetite nanoparticles for which it is usually screened by blocking effects in classical magnetometry.

Tailoring of defect levels by deformations: Te-antisite in CdTe.

The properties of the Te-antisite defect in the neutral state in CdTe were examined using ab initio calculations. The influence of three types of deformations (1D, 2D and 3D) on the defect energy levels and formation energies was investigated. It was found that the 2D deformation is the most effective for pushing the defect levels towards the band edges and opening up the bandgap of the semiconductor, and hence may improve the performance of CdTe as a detector material. We studied the defect levels and their occupancies including Jahn-Teller distortions. The Jahn-Teller distorted configuration places the 2A1(a) defect level closer to the valence band and this defect level position coincides with the 'unknown deep donor' measured in some experiments. Partial densities of states and band structures have been analysed to understand the arrangement of the defect bonds.

Epitaxial Fe films on ZnSe(001): effect of the substrate surface reconstruction on the magnetic anisotropy.

It is well known that Fe films deposited on a c(2 × 2)-reconstructed ZnSe(001) surface show a strong in-plane uniaxial magnetic anisotropy. Here, the effect of the substrate reconstruction on the magnetic anisotropy of Fe has been studied by in situ Brillouin light scattering. We found that the in-plane uniaxial anisotropy is strongly reduced for Fe films grown on a (1 × 1)-unreconstructed ZnSe substrate while the in-plane biaxial one is nearly unaffected by the substrate reconstruction. Calculations of magnetic anisotropy energies within the framework of ab initio density functional theory reveal that the strong suppression of anisotropy at the (1 × 1) interface occurs due to complex atomic relaxations as well as the competing effects originating from magnetocrystalline anisotropy and dipole-dipole interactions. For both sharp and intermixed c(2 × 2) interfaces, the magnetic anisotropy is enhanced compared to the (1 × 1) case due to the further lowering of symmetry. The theoretical results are in agreement with the experimental findings.