scholarly journals Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1257
Author(s):  
Irina Piyanzina ◽  
Amir Gumarov ◽  
Rustam Khaibullin ◽  
Lenar Tagirov
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Ab Initio ◽  
Uniform Distribution ◽  
Impurity Concentration ◽  
Density Functional ◽  
Host Matrix ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties

We present the results of ab initio studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity concentration exceeds 3 at.%. We also demonstrate that the induced magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron solute.

Structural and Magnetic Properties of Mn2NiZ (Z = Ga, In, Sn, Sb) Heusler Alloys from Ab Initio Calculations

2015 ◽  
Vol 233-234 ◽  
pp. 229-232 ◽  
Author(s):  
Vladimir V. Sokolovskiy ◽  
Mikhail A. Zagrebin ◽  
Y.A. Sokolovskaya ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Heusler Alloys ◽  
Martensitic Transition ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties ◽  
Structure Calculations ◽  
Good Agreement

The structural and magnetic properties of Mn-based stoichiometric Heusler alloys have investigated by means of ab initio calculations in framework of the density functional theory. First principles electronic structure calculations have shown that Mn2NiZ (Z = Ga, In, Sn, Sb) alloys are ferrimagnets with antiparallel alignment between the Mn atoms. The martensitic transition can be realized in Mn2NiGa and Mn2NiSn alloys with tetragonal ratio of 1.27 and 1.16, respectively. Calculated properties are in a good agreement with available experimental data.

Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

2015 ◽  
Vol 17 (14) ◽  
pp. 9454-9464 ◽  
Author(s):  
V. Monteseguro ◽  
P. Rodríguez-Hernández ◽  
H. M. Ortiz ◽  
V. Venkatramu ◽  
F. J. Manjón ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Ab Initio ◽  
Density Functional ◽  
Vibrational Properties ◽  
Functional Theory ◽  
The Density Functional Theory

An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa.

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

scholarly journals Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

2021 ◽  
Vol 22 (13) ◽  
pp. 6832
Author(s):  
Ali Fransuani Jiménez-González ◽  
Juan Manuel Ramírez-de-Arellano ◽  
Luis Fernando Magaña
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Band Structure ◽  
Numerical Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Density Values

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.02%, 1.39%, 2.00%, 3.12%, 5.55%, and 12.5% for the vacancies and doping. In the infrared and visible ranges for all cases, vacancies included, there is a substantial increment in the absorption and reflectivity concerning graphene. The most significant changes are for fluorine and oxygen at a concentration of 12.5%.

scholarly journals DFT analysis of crystal polarity on graphene surface

2021 ◽  
Vol 2015 (1) ◽  
pp. 012105
Author(s):  
Alexander Pavlov ◽  
Alexey Mozharov ◽  
Yury Berdnikov ◽  
Camille Barbier ◽  
Jean-Christophe Harmand ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Optoelectronic Device ◽  
Device Design ◽  
Theory Analysis ◽  
Functional Theory ◽  
Graphene Surface ◽  
Gan Nanowires ◽  
The Density Functional Theory

Abstract We report an ab-initio study of the preferred polarity for wurtzite GaN nanostructures on virtual graphene substrates. By means of the density functional theory analysis we show that N-polar nanostructures on graphene are energetically favorable in comparison to Ga-polar. These finding are in agreement with experimentally observed N-polarity of wurtzite GaN nanowires grown on graphene substrate. We believe that the revealed polarity preference is of importance for piezoelectric and optoelectronic device design.

Does Osmium Carbide Exist? Ab initio Investigation

2006 ◽  
Vol 987 ◽  
Author(s):  
M. Zemzemi ◽  
M. Hebbache ◽  
D. Zivkovic ◽  
L Stuparevic
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Ambient Pressure ◽  
Hexagonal Structure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Good Agreement

AbstractTransition metals of the platinum group (Os, Ir, Pt, Ru, Re, Rh) do not form carbides and nitrides at ambient pressure. Osmium carbide seems to have been synthesized at zero pressure by Kempter and Nadler forty six years ago. According to the authors, OsC crystallizes in WC-type structure and has a hardness equal to 2000 kg mm-2. Up to date, no other experimental confirmation is available. We studied the electronic and mechanical properties of this hypothetical carbide using an approach based on the density-functional theory. We found that the work of the above mentioned authors is sound. The calculated lattice parameters are in good agreement with that given by those authors and a rough estimate also showed that the hardness given by them is reasonable. However, we found that the hexagonal structure of osmium carbide is electronically and mechanically unstable.

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