scholarly journals Origin of the Dzyaloshinskii-Moriya Interactions in the Intermetallic RMn2Si2 ( R= La, Ce, Yb and Y) Materials: A DFT Study

2021 ◽  
Author(s):  
Widad Bazine ◽  
Najim TAHIRI ◽  
Omar Elbounagui ◽  
Hamid Ez-Zahraouy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Of States ◽  
First Principles ◽  
Giant Magnetoresistance ◽  
Dft Study ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Strong Hybridization ◽  
Large Spin

Abstract The Dzyaloshinskii-Moriya interactions (DM) are investigated using first-principles calculations by means of the WIENNCM code, an implementation of the FP-LAPW method. The intermetallic RMn2Si2 (R = La, Ce, Yb, and Y) materials exhibit a large spin-orbit effect after the density of states; they found a strong hybridization between Mn-Si and Mn-R atoms. Also, show a large noncollinear magnetic configuration depending on the R atoms. By using ab-initio calculations, the RKKY effect is observed in the RMn2Si2 materials, which shows explicitly the existence of the giant magnetoresistance (GMR) in these materials. Explicitly, the mechanisms responsible for the magnetoelectric coupling are due to relatively the effect of the presence of the Dzyaloshinskii-Moriya term.

Electronic and magnetic properties of BN nanosheet superlattices: First-principles calculations

2018 ◽  
Vol 32 (31) ◽  
pp. 1850348
Author(s):  
Xiao-Qin Feng ◽  
Hong-Xia Lu ◽  
Jian-Ming Jia ◽  
Chang-Shun Wang
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Boron Nitride Nanosheet

Systematic ab initio calculations reveal that the electronic and magnetic properties are modified by superlattices of zigzag and armchair Boron nitride nanosheet (BNNS). Superlattices are constructed by partially hydrogenated B and N atoms of BNNS. The results show that only no more than half N atoms hydrogenated superlattices are antiferromagnetic. The electronic properties of zigzag BN nanosheet superlattices depend on the degree of hydrogenation of N atoms sensitively. As a result, changing the degree of hydrogenation of N atoms results in the transition from semiconductor to metal.

The Adsorption of NH3 on the FeS2 (100) Surface: A First-Principles Investigation

2020 ◽  
Vol 1001 ◽  
pp. 22-27
Author(s):  
Chong Liang ◽  
Xin Lu Liu ◽  
Li Che ◽  
Kun Yang
Keyword(s):  
Density Of States ◽  
First Principles ◽  
Steric Repulsion ◽  
First Principles Calculations ◽  
Partial Coverage ◽  
Full Coverage ◽  
Strong Hybridization ◽  
Adsorption Energies

Using first-principles calculations, we have investigated the adsorption of NHx (x =1, 2 or 3) on the FeS2 (100) surface. The adsorption configurations and adsorption energies were determined. Our calculations showed that the NHx prefers to adsorb on the surface Fe site via N atom. The NH molecule displays the strongest interaction with the FeS2 (100) surface among the three adsorbates, while NH3 is bound relatively weak to the surface. The analysis of the density of states (DOS) showed a strong hybridization between N 2p and Fe 3d states, especially for NH and NH2 adsorption. The NH3 adsorption at full coverage was found to be less favoured than at partial coverage because of the steric repulsion among the adsorbates, in agreement with the experiment.

The role of stoichiometry in superconducting Nb1−βSnβ: electronic and vibrational properties from ab initio calculations

2016 ◽  
Vol 18 (48) ◽  
pp. 32840-32846 ◽  
Author(s):  
F. Gala ◽  
G. De Marzi ◽  
L. Muzzi ◽  
G. Zollo
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Superconducting Properties ◽  
A15 Phase ◽  
Stoichiometry Ratios

Using first principles calculations the electronic, vibrational and superconducting properties of Nb3Sn compounds with different stoichiometry ratios in the A15 phase have been studied.

A Comparative Study of GaAsO4 Polymorphs: ab initio Calculations on High-pressure Forms

2008 ◽  
Vol 63 (6) ◽  
pp. 668-672 ◽  
Author(s):  
Elena Arroyo y de Dompablo ◽  
Emilio Morán
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Relative Stability ◽  
First Principles Calculations ◽  
Pressure Behavior ◽  
Hexagonal Form ◽  
Pressure Phase

First-principles calculations were performed to compare the relative stability and high-pressure behavior of four different GaAsO4 polymorphs: the ordinary-pressure phase (berlinite, α-quartzlike) and three high-pressure phases: the β -VCrO4-like, the rutile-like and a new hexagonal form, recently discovered and related to rutile.

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

A comparative DFT study of the oxidation of Al crystals and nanoparticles

2021 ◽  
Author(s):  
Pengqi Hai ◽  
Chao Wu
Keyword(s):  
First Principles ◽  
Dft Study ◽  
First Principles Calculations ◽  
Al Nanoparticles

The thermodynamic and kinetic behaviors of O atoms on/in different Al nanoparticles (ANPs) and Al crystals have been systematically studied using first-principles calculations. The O adsorption strength on clean Al...

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