scholarly journals THE EFFECT OF HYDROGEN ON THE MAGNETIC PROPERTIES OF FeV SUPERLATTICE

2011 ◽  
Vol 25 (29) ◽  
pp. 2239-2248 ◽  
Author(s):  
MOHAMED ELZAIN ◽  
MUATAZ AL BARWANI
Keyword(s):  
Magnetic Moment ◽  
Magnetic Moments ◽  
Full Potential ◽  
Hydrogen Atoms ◽  
Volume Changes ◽  
Average Magnetic Moment ◽  
Augmented Plane Wave ◽  
Magnetic Structures ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method

The electronic and magnetic structures of a hydrogenated and hydrogen free superlattice of three iron monolayers and nine vanadium monolayers are studied using the first principle full-potential augmented-plane-wave method as implemented in WIEN2k package. The average and the local magnetic moments of the system are studied versus the hydrogen positions at the octahedral sites within the superlattice and also versus the filling of the vanadium octahedral location by hydrogen atoms. The local Fe magnetic moment and the average magnetic moment per iron atom are found to increase as the H position moves towards the Fe – V interface. On the other hand, the average magnetic moment per Fe atom is found to initially decrease up to filling by three H atoms and then increases afterwards. To our knowledge, this is the first reporting on the increase in the computed magnetic moment with hydrogenation. These trends of magnetic moments are attributed to the volume changes resulting from hydrogenation and not to electronic hydrogen–metal interaction.

FIRST-PRINCIPLE THEORETICAL STUDY ON THE CALCIUM FERRITE-TYPE LiMn2O4

2010 ◽  
Vol 03 (02) ◽  
pp. 93-96 ◽  
Author(s):  
MEILING LI ◽  
YUE ZHANG ◽  
LIN LI
Keyword(s):  
Magnetic Moments ◽  
Mixed Valence ◽  
Calcium Ferrite ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Mixed Valence Compound ◽  
Linearized Augmented Plane Wave

The structural and electronic properties of the calcium ferrite-type LiMn 2 O 4 were studied using the full-potential linearized augmented plane wave method. The results showed that LiMn 2 O 4 was an antiferromagnetic semiconductor from GGA+U calculations, similar to the experimental report of Li 0.92 Mn 2 O 4. The spin magnetic moments and density of states of Mn atoms showed that LiMn 2 O 4 was a mixed-valence compound with Mn 3+ and Mn 4+ cations randomly distributed amongst the octahedral sites.

Structural Stability, Electronic and Magnetic Properties of (Ni1−xCox)2MnSn Quaternary Heusler Alloys

SPIN ◽  
2017 ◽  
Vol 07 (04) ◽  
pp. 1750010 ◽  
Author(s):  
L. Seddik ◽  
S. Amari ◽  
K. O. Obodo ◽  
L. Beldi ◽  
H. I. Faraoun ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Electronic And Magnetic Properties ◽  
Quaternary Heusler Alloys ◽  
Calculated Equilibrium

In this study, we present the calculated structural, electronic and magnetic properties of mixed Heusler alloys (Ni[Formula: see text]Co[Formula: see text]MnSn. Using ab initio calculations with the full-potential augmented plane-wave method (FP-LAPW), we evaluated the various possible configurations of Ni and Co sites in the (Ni[Formula: see text]Co[Formula: see text]MnSn crystallographic lattice. The lowest energy configuration is determined based on energetic considerations. The calculated equilibrium lattice parameters and magnetic moments are in a reasonable agreement with available experimental data. Of interest, we found that the change of total magnetic moment can be interpreted as a linear variation of the magnetic moment of manganese and cobalt atoms.

ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF A PHOTOLUMINESCENT TANTALITE: EuKNaTaO5

2011 ◽  
Vol 22 (03) ◽  
pp. 263-269
Author(s):  
XIAOLI ZHANG ◽  
GUOREN ZHANG ◽  
TING JIA ◽  
YING GUO ◽  
ZHI ZENG
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Experimental Result ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Visible Part ◽  
Linear Optical Properties ◽  
Linear Optical

The electronic structure and linear optical properties of luminescent material EuKNaTaO5 are investigated by employing full-potential linear augmented plane wave method. Our results show highly localized Eu 4f states which pinned in the energy range below the unoccupied Ta 5d states and over the occupied O 2p states. The optical spectra are analyzed and interpreted in terms of the electronic structure. It is found that Eu ions absorb the major parts of the incident energy below 3.3 eV. This is in accordance with the experimental result that EuKNaTaO5 phosphor is efficient under the excitation of 535 nm (2.3 eV) visible part of the spectrum. The linear optical properties are found to be anisotropic.

scholarly journals Ab initio simulation of a tensile test in MoSi2 and WSi2

2000 ◽  
Vol 646 ◽  
Author(s):  
M. Friák ◽  
M. Šob ◽  
V. Vitek
Keyword(s):  
Tensile Test ◽  
Ab Initio ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method ◽  
Internal Parameters ◽  
Full Relaxation ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations

ABSTRACTThe tensile test in transition metal disilicides with C113 structure is simulated by ab initio electronic structure calculations using full potential linearized augmented plane wave method (FLAPW). Full relaxation of both external and internal parameters is performed. The theoretical tensile strength of MOS12 and WSi2 for [001] loading is determined and compared with those of other materials.

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