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Computational study of Mn-doped GaN polar and non-polar surfaces

Martinez Castro, Oscar Segundo; González García, Alvaro; López Pérez, William; González Hernández, Rafael J. (Computational Materials Science, 2018)

First-principles calculations were carried out in order to study the magnetic, electronic and structural properties of the Mn-doped polar GaN(0 0 0 1) and non-polar GaN(101¯0) and GaN(112¯0) surfaces, with the aim of ...
Structural, electronic and magnetic properties of Ti-doped polar and nonpolar GaN surfaces

Mendoza Estrada, Victor Julio; González García, Alvaro; López Pérez, William; Pinilla, Carlos C.; González Hernández, Rafael J. (Journal of Crystal Growth, 2017-03-09)

Based on density functional theory, first-principles calculations were performed in order to study the titanium incorporation on polar and nonpolar GaN surfaces. The formation energy calculations indicate that Ti impurity ...

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Computational study of Mn-doped GaN polar and non-polar surfaces
...
Martinez Castro, Oscar Segundo | 2018

First-principles calculations were carried out in order to study the magnetic, electronic and structural properties of the Mn-doped polar GaN(0 0 0 1) and non-polar GaN(101¯0) and GaN(112¯0) surfaces, with the aim of refining the growth of thin films of this material. The results indicate that the surfaces present magnetization of approximately 4.0 μβ/Mn atom, in agreement with the recently reported theoretical and experimental results. Calculations of surface formation energy indicate that Mn atoms are incorporated into top surface layers (first and second) of GaN, being the MnGa incorporation in the polar surface more energetically favourable than in the nonpolar surfaces. In addition, it was observed that the magnetic coupling between the Mn impurities depends on the surface orientation, which could be useful for the design of magnetic nanodevices.

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Structural, electronic and magnetic properties of Ti-doped polar and nonpolar GaN surfaces
...
Mendoza Estrada, Victor Julio | 2017-03-09

Based on density functional theory, first-principles calculations were performed in order to study the titanium incorporation on polar and nonpolar GaN surfaces. The formation energy calculations indicate that Ti impurity atoms prefer to incorporate in surface layers (first and second) of GaN. It is also concluded that the incorporation of Ti atoms in Ga-substitutional sites are more energetically favorable compared with N-substitutional or interstitial sites on the polar and nonpolar GaN surfaces. For Ti-rich growth conditions, formation energy calculations show the formation of TixN layers on the a and c GaN surfaces, which corroborates recent experimental observations. Results also display that the 3d-Ti states are the responsible for the metallization of the surface on the c and m planes, forming an intermetallic alloy (TixN), which could be used as low-resistance ohmic contacts for GaN. In addition, the magnetic properties with Ti doping show magnetization of about 1.0 μB/Ti atom for the nonpolar GaN surfaces.

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Computational study of Mn-doped GaN polar and non-polar surfaces ﻿

Structural, electronic and magnetic properties of Ti-doped polar and nonpolar GaN surfaces ﻿

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Computational study of Mn-doped GaN polar and non-polar surfaces

Structural, electronic and magnetic properties of Ti-doped polar and nonpolar GaN surfaces

Computational study of Mn-doped GaN polar and non-polar surfaces

Structural, electronic and magnetic properties of Ti-doped polar and nonpolar GaN surfaces