First-principles calculations for the structural and magnetic properties of ordered NiFe(001) thin films with and without a Ta overlayer

2000 ◽  
Vol 87 (9) ◽  
pp. 5735-5737 ◽  
Author(s):  
Miyoung Kim ◽  
W. T. Geng ◽  
A. J. Freeman ◽  
Lieping Zhong ◽  
Juan Fernandez-de-Castro
Keyword(s):  
Thin Films ◽  
Magnetic Properties ◽  
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.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Structural and magnetic properties of NiFe2O4 thin films grown on isostructural lattice-matched substrates

2021 ◽  
Vol 118 (15) ◽  
pp. 152402
Author(s):  
Sudhir Regmi ◽  
Zhong Li ◽  
Abhishek Srivastava ◽  
Rabin Mahat ◽  
Shambhu KC ◽  
...  
Keyword(s):  
Thin Films ◽  
Magnetic Properties ◽  
Structural And Magnetic Properties ◽  
Lattice Matched
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