Results 71 to 80 of about 1,610,034 (354)
Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption [PDF]
, 2011 Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor ...
Fantacci, Simona +2 more
core +1 more source
Dirac Semimetallicity Enabled by Stripe Antiferromagnetism in Monolayer FeSe
Advanced Functional Materials, EarlyView.In monolayer FeSe, stripe antiferromagnetic order selectively breaks mirror symmetry, enabling odd inter‐orbital hybridization between opposite‐parity Fe 3d states. This mechanism stabilizes symmetry‐protected Dirac nodes with nontrivial Wilson‐loop topology and edge states, accompanied by a strong orbital diamagnetic susceptibility as an experimental ...
Darius‐Alexandru Deaconu +5 more
wiley +1 more source
Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions
, 2007 The study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn ...
Fattebert, Jean-Luc +4 more
core +1 more source
ELECTRON-ARGON SCATTERING: A HIGH ANGLE MINIMUM IN DIFFERENTIAL CROSS SECTIONS
TASK Quarterly, 2001 Ab initio relativistic calculations of the high angle differential cross section minimum have been presented. Theoretical method is based on the Dirac-Hartree-Fock scattering equation.
VIOLETTA KONOPIŃSKA +2 more
doaj
Emergence of a Hexagonal Fe2S2 Single Layer Without a Bulk Counterpart via Phase Transformation
Advanced Functional Materials, EarlyView.Upon annealing, single‐layer Mackinawite iron sulfide transforms into a previously unknown hexagonal Fe2S2${\rm Fe}_2{\rm S}_2$ phase with β$\beta$‐CuI structure. STM, LEED, and first‐principles calculations identify the structure and show that electronic correlations and magnetic order are important for its stability.
Affan Safeer +10 more
wiley +1 more source
Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses
Advanced Materials, EarlyView.Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami +15 more
wiley +1 more source
Ab initiocalculations of the hydrogen bond [PDF]
Physical Review B, 2002 Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment.
Barbiellini, B., Shukla, A.
openaire +2 more sources
Advanced Materials, EarlyView.Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam +6 more
wiley +1 more source
Physics Letters B, 2019 Benchmark comparisons between many-body methods are performed to assess the ingredients necessary for an accurate calculation of neutrinoless double beta decay matrix elements.
X.B. Wang +6 more
doaj +1 more source
Ab-initio modeling of an anion C
, 2016 An anion C-60 pseudopotential is determined from an ab-initio-based approach. First, ab-initio calculations are performed to calculate the electronic charge density and the total electrostatic potential.
Ivan I. Vrubel +2 more
core +1 more source