Rare earth borocarbides: Electronic structure calculations and electric field gradients

2000 ◽  
Vol 62 (10) ◽  
pp. 6774-6785 ◽  
Author(s):  
M. Diviš ◽  
K. Schwarz ◽  
P. Blaha ◽  
G. Hilscher ◽  
H. Michor ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Electric Field ◽  
Electronic Structure Calculations ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Structure Calculations

Effects of non-axial electric field gradients on the ferromagnetic state of amorphous rare-earth alloys

1980 ◽  
Vol 58 (5) ◽  
pp. 629-632 ◽  
Author(s):  
H. Hernandez ◽  
R. Ferrer ◽  
M. J. Zuckermann
Keyword(s):  
Rare Earth ◽  
Electric Field ◽  
Ferromagnetic State ◽  
Rare Earth Alloys ◽  
Electric Field Gradients ◽  
Axial Electric Field ◽  
Ferromagnetic Alloys ◽  
Field Gradients ◽  
Ordered State

We discuss the influence of non-axial electric field gradients on the ordered state of amorphous ferromagnetic alloys containing rare-earth atoms.

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

Ab initio Calculations of the Electric Field Gradients in Solids in Relation to the Charge Distribution

1992 ◽  
Vol 47 (1-2) ◽  
pp. 197-202 ◽  
Author(s):  
Karlheinz Schwarz ◽  
Peter Blaha
Keyword(s):  
Electric Field ◽  
Electronic Charge ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Electronic Charge Density ◽  
Polarization Effects ◽  
Field Gradients ◽  
Band Structure Calculations ◽  
Flapw Method ◽  
Structure Calculations

AbstractA first principles method for the computation of electric field gradients (EFGs) is illustrated for various solids. This scheme is based on self-consistent energy band-structure calculations by the full potential linearized augmented plan wave (FLAPW) method which provides the electronic charge density including all polarization effects. By numerically solving Poisson's equation we obtain the Coulomb potential in a form which allows to compute the EFG directly. Our method is demonstrated for insulators (Cu2O), metals (hcp-Zn), supercondutors (YBa2Cu3O7 ) and molecular crystals (Cl2, Br2 , I2).

The Breathing Mode of BaBiO3: Electric Field Gradient and Total Energy Calculations

1994 ◽  
Vol 49 (1-2) ◽  
pp. 129-132 ◽  
Author(s):  
P. Blaha ◽  
K. Schwarz ◽  
P. Dufek ◽  
G. Vielsack ◽  
W. Weber
Keyword(s):  
Electric Field ◽  
Full Potential ◽  
Electric Field Gradients ◽  
Augmented Plane Wave ◽  
Breathing Mode ◽  
Field Gradients ◽  
Total Energies ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations ◽  
Oxygen Site

Abstract We present ab initio full-potential linearized augmented plane wave (LAPW) band structure calculations for BaBiO3. We focus on total energies and electric field gradients at the oxygen site and present results for the breathing mode in the experimentally observed cubic and monoclinic structures of doped and undoped Ba1-xKxBiO3.

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