Structural and magnetic properties of NiCxand NiNx(x=0to13) solid solutions from first-principles calculations

2012 ◽  
Vol 86 (13) ◽  
Author(s):  
C. M. Fang ◽  
M. H. F. Sluiter ◽  
M. A. van Huis ◽  
H. W. Zandbergen
Keyword(s):  
Magnetic Properties ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Magnetic Properties

First Principles Investigations of Structural and Magnetic Properties of Fe-Ni-Mn-Al Heusler Alloys

2015 ◽  
Vol 233-234 ◽  
pp. 187-191 ◽  
Author(s):  
Vasiliy D. Buchelnikov ◽  
Marina A. Klyuchnikova ◽  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy
Keyword(s):  
Magnetic Properties ◽  
Crystal Lattice ◽  
Structural Properties ◽  
First Principles ◽  
Magnetic Order ◽  
Heusler Alloys ◽  
Lattice Relaxation ◽  
Al Alloys ◽  
First Principles Calculations ◽  
Structural And Magnetic Properties

In this work the magnetic and structural properties of quaternary Fe-Ni-Mn-Al Heusler alloys are studied. We use first principles calculations to investigate crystal lattice relaxation of alloys and their coupling to the magnetic order, with a particular focus on the tetragonal distortions characterized by the c/a ratio. It follows from our calculations that Fe-Ni-Mn-Al alloys have very interesting magnetic properties and can be good candidates as multifunctional magnetic materials.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

First principles calculations of optical and magnetic properties of SrFe 2 O 4 compound under pressure

2014 ◽  
Vol 378 (35) ◽  
pp. 2644-2650 ◽  
Author(s):  
Zohre Javdani ◽  
Hojat Allah Badehian ◽  
Hamdollah Salehi ◽  
Peiman Amiri
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Optical And Magnetic Properties
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