Spin-Polarized Band-Structure Determination of theSi2Molecular Ground State by the Method of Full-Potential Linearized Augmented Plane Waves

1981 ◽  
Vol 47 (10) ◽  
pp. 705-708 ◽  
Author(s):  
M. Weinert ◽  
E. Wimmer ◽  
A. J. Freeman ◽  
H. Krakauer
Keyword(s):  
Band Structure ◽  
Structure Determination ◽  
Ground State ◽  
Plane Waves ◽  
Full Potential ◽  
Spin Polarized

Magnetism in 4d Transition Metal–Ag(001) Sandwiches

1991 ◽  
Vol 231 ◽  
Author(s):  
Dennis P. Clougherty ◽  
M. E. Mchenry ◽  
J. M. Maclaren
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Ground State ◽  
Fermi Energy ◽  
Band Structure Calculations ◽  
Spin Polarized ◽  
Densities Of States ◽  
Ferromagnetic Ground State ◽  
Sandwich Configuration ◽  
Structure Calculations

AbstractUsing ab-initio spin-polarized layer Korringa-Kohn-Rostoker (LKKR) band structure calculations, we investigated the possibility of having a stable ferromagnetic ground state in 4d transition metal (TM)–Ag(001) sandwiches (TM = Tc, Ru, Rh, and Pd). In contrast to recent calculations performed on systems with TM overlayers on Ag (001), we find that the TM sandwich configuration gives a paramagnetic ground state. While excellent agreement in general is obtained for the layer-projected densities of states (LDOS), the sandwich configuration lowers the densities of states at the Fermi energy (EF) in the case of Rh and Ru by a small amount which seemingly prevents the marginal ferromagnetic instability predicted by Eriksson et. al. (Phys. Rev. Lett. 66, 1350 (1991)) from occurring.

scholarly journals Devitrification reduces beam-induced movement in cryo-EM

IUCrJ ◽  
2021 ◽  
Vol 8 (2) ◽  
pp. 186-194
Author(s):  
Jan-Philip Wieferig ◽  
Deryck J. Mills ◽  
Werner Kühlbrandt
Keyword(s):  
High Resolution ◽  
Structure Determination ◽  
High Energy ◽  
Full Potential ◽  
High Energy Electrons ◽  
High Resolution Structure ◽  
Image Blurring ◽  
Particle Images ◽  
Resolution Structure

As cryo-EM approaches the physical resolution limits imposed by electron optics and radiation damage, it becomes increasingly urgent to address the issues that impede high-resolution structure determination of biological specimens. One of the persistent problems has been beam-induced movement, which occurs when the specimen is irradiated with high-energy electrons. Beam-induced movement results in image blurring and loss of high-resolution information. It is particularly severe for biological samples in unsupported thin films of vitreous water. By controlled devitrification of conventionally plunge-frozen samples, the suspended film of vitrified water was converted into cubic ice, a polycrystalline, mechanically stable solid. It is shown that compared with vitrified samples, devitrification reduces beam-induced movement in the first 5 e Å−2 of an exposure by a factor of ∼4, substantially enhancing the contribution of the initial, minimally damaged frames to a structure. A 3D apoferritin map reconstructed from the first frames of 20 000 particle images of devitrified samples resolved undamaged side chains. Devitrification of frozen-hydrated specimens helps to overcome beam-induced specimen motion in single-particle cryo-EM, as a further step towards realizing the full potential of cryo-EM for high-resolution structure determination.

Band-structure determination of GaAs from hot-electron luminescence

1986 ◽  
Vol 33 (4) ◽  
pp. 2953-2956 ◽  
Author(s):  
G. Fasol ◽  
H. P. Hughes
Keyword(s):  
Band Structure ◽  
Structure Determination ◽  
Hot Electron

Valence-band-structure determination of InSb by angle-resolved photoemission

1986 ◽  
Vol 34 (2) ◽  
pp. 957-962 ◽  
Author(s):  
H. U. Middelmann ◽  
L. Sorba ◽  
V. Hinkel ◽  
K. Horn
Keyword(s):  
Band Structure ◽  
Valence Band ◽  
Structure Determination ◽  
Valence Band Structure

Electronic Structure and Compton Profiles of Tungsten

2008 ◽  
Vol 63 (10-11) ◽  
pp. 703-711 ◽  
Author(s):  
Babu Lal Ahuja ◽  
Ashish Rathor ◽  
Vinit Sharma ◽  
Yamini Sharma ◽  
Ashvin Ramniklal Jani ◽  
...  
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Theoretical Data ◽  
Surface Topology ◽  
Full Potential ◽  
Energy Bands ◽  
Functional Theory ◽  
Hartree Fock ◽  
Spin Polarized ◽  
Linearized Augmented Plane Wave

The energy bands, density of states and Compton profiles of tungsten have been computed using band structure methods, namely the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) approach as well as the linear combination of atomic orbitals with Hartree-Fock scheme and density functional theory. The full potential linearized augmented plane wave scheme to calculate these properties and the Fermi surface topology (except the momentum densities) have also been used to analyze the theoretical data on the electron momentum densities. The directional Compton profiles have been measured using a 100 mCi 241Am Compton spectrometer. From the comparison, the measured anisotropies are found to be in good agreement with the SPR-KKR calculations. The band structure calculations are also compared with the available data.

Complete band-structure determination of the quasi-two-dimensional Fermi-liquid reference compoundTiTe2

1996 ◽  
Vol 54 (4) ◽  
pp. 2453-2465 ◽  
Author(s):  
R. Claessen ◽  
R. O. Anderson ◽  
G.-H. Gweon ◽  
J. W. Allen ◽  
W. P. Ellis ◽  
...  
Keyword(s):  
Band Structure ◽  
Structure Determination ◽  
Fermi Liquid ◽  
Two Dimensional
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