116 citations · 1.6k across the 79 of their papers we have counts for
33 papers · 1 filter
Understanding and Optimizing the Sensitization of Anatase Titanium Dioxide Surface with Hematite Clusters
Kati Asikainen, Matti Alatalo, Marko Huttula +2
The presence of small hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) surface has been observed to enhance photocatalytic activity, while excess loading of hem…
Effect of disorder and doping on electronic structure and diffusion properties of LiVO
Mohammad Babar, Hasnain Hafiz, Zeeshan Ahmad +3
VO in its phase (LiVO) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast…
Prediction of a Heusler alloy with switchable metal-to-half-metal behavior
V. D. Buchelnikov, V. V. Sokolovskiy, O. N. Miroshkina +4
We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theor…
Electronic structure beyond the generalized gradient approximation for NiMnGa
D. R. Baigutlin, V. V. Sokolovskiy, O. N. Miroshkina +8
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic NiMnGa are studied using density functio…
Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries
Wei-Chi Chiu, Bahadur Singh, Sougata Mardanya +7
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form NaBi which is a prototypical Dir…
Superconducting and Antiferromagnetic Properties of Dual-Phase VGa
Michelle E. Jamer, Brandon Wilfong, Vasiliy D. Buchelnikov +11
The binary compound VGa can exhibit two near-equilibrium phases, consisting of the A15 structure that is superconducting, and the Heusler D0 structure that is semiconductin…
Exchange-correlation corrections for electronic properties of half-metallic CoFeSi and nonmagnetic semiconductor CoFeTiAl
Olga N. Miroshkina, Danil R. Baigutlin, Vladimir V. Sokolovskiy +5
We consider two cobalt-based full-Heusler compounds CoFeTiAl and CoFeSi, for which Coulomb correlation effects play an important role. Since the standard GGA scheme does not pr…
Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in LiMnO
Hasnain Hafiz, Kosuke Suzuki, Bernardo Barbiellini +10
Spinel LiMnO is a key cathode material that is used extensively in commercial Li-ion batteries. A challenge with this material has been that the capacity of the battery…
Positron Induced Electron Emission from Graphite
A. J. Fairchild, V. A. Chirayath, R. W. Gladen +2
In this paper, we present and analyze measurements of the positron induced electron spectra (PIES) from highly oriented pyrolytic graphite (HOPG). The spectra were obtained using a…
Electrical and magnetic properties of thin films of the spin-filter material CrVTiAl
Gregory M. Stephen, Christopher Lane, Gianina Buda +5
The spin-filter material CrVTiAl is a promising candidate for producing highly spin-polarized currents at room temperature in a nonmagnetic architecture. Thin films of compensated-…
First-principles study of the impact of grain boundary formation in the cathode material LiFePO4
Jan Kuriplach, Aki Pulkkinen, Bernardo Barbiellini
Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain bound…
Correlation in noncollinear antiferromagnetic -Mn
Aki Pulkkinen, Bernardo Barbiellini, Johannes Nokelainen +10
We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interact…
Structural and electronic properties of the spin-filter material CrVTiAl with disorder
Gregory M. Stephen, Gianina Buda, Michelle E. Jamer +7
The effects of chemical disorder on the transport properties of the spin-filter material CrVTiAl are investigated experimentally and theoretically. Synchrotron X-ray diffraction ex…
Correlation effects on ground-state properties of ternary Heusler alloys: first-principles study
V. D. Buchelnikov, V. V. Sokolovskiy, O. N. Miroshkina +5
The strongly constrained and appropriately normed (SCAN) semi-local functional for exchange-correlation is deployed to study the ground-state properties of ternary Heusler alloys t…
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
I. G. Buda, C. Lane, B. Barbiellini +3
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal di…
Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials
Vincent Callewaert, K. Shastry, Rolando Saniz +8
Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science qu…
Ligand-Surface Interactions and Surface Oxidation of Colloidal PbSe Quantum Dots Revealed by Thin-film Positron Annihilation Methods
Wenqin Shi, Stephan W. H. Eijt, C. S. Suchand Sandeep +6
Positron Two Dimensional Angular Correlation of Annihilation Radiation (2D-ACAR) measurements reveal modifications of the electronic structure and composition at the surfaces of Pb…
Visualizing the mixed bonding properties of liquid boron with high resolution Compton scattering
J. T. Okada, P. H. -L. Sit, Y. Watanabe +11
Bonding characteristics of liquid boron at 2500K are studied by using high resolution Compton scattering. An excellent agreement is found between the measurements and the correspon…
Proposed parameter-free model for interpreting the measured positron annihilation spectra of materials using a generalized gradient approximation
Bernardo Barbiellini, Jan Kuriplach
Positron annihilation spectroscopy is often used to analyze the local electronic structure of materials of technological interest. Reliable theoretical tools are crucial to interpr…
Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy
K. Suzuki, B. Barbiellini, Y. Orikasa +10
We present an incisive spectroscopic technique for directly probing redox orbitals based on bulk electron momentum density measurements via high-resolution x-ray Compton scattering…
Improved generalized gradient approximation for positron states in solids
Jan Kuriplach, Bernardo Barbiellini
Several first-principles calculations of positron-annihilation characteristics in solids have added gradient corrections to the local-density approximation within the theory by Arp…
Pressure dependent electronic properties of MgO polymorphs: A first-principles study of Compton profiles and autocorrelation functions
K. B. Joshi, B. K. Sharma, U. Paliwal +1
The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to e…
Oxygen disorder in ice probed by X-ray Compton scattering
Ch. Bellin, B. Barbiellini, S. Klotz +4
We use electron momentum density in ice as a tool to quantify order-disorder transitions by comparing Compton profiles differences of ice VI, VII, VIII and XII with respect to ice…
Role of Oxygen Electrons in the Metal-Insulator Transition in the Magnetoresistive Oxide LaSrMnO Probed by Compton Scattering
B. Barbiellini, A. Koizumi, P. E. Mijnarends +7
We have studied the [100]-[110] anisotropy of the Compton profile in the bilayer manganite. Quantitative agreement is found between theory and experiment with respect to the anisot…