Applied Surface Science 255 (2009) 3837–3842

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Applied Surface Science

journal homepage: www.elsevier.com/locate/apsusc

Ruthenium adsorption and diffusion on the GaN(0 0 0 1) surface

César Ortega López a,c, William López Pérez b,*, Jairo Arbey Rodrı́guez M. c
a
Departamento de Fı´sica, Universidad de Córdoba, Monteria, Colombia
b
GFMC, Departamento de Fı´sica, Universidad del Norte, A.A. 1569 Barranquilla, Colombia
c
GEMA, Departamento de Fı´sica, Universidad Nacional de Colombia, A.A. 5997 Bogotá, Colombia

A R T I C L E I N F O A B S T R A C T

Article history: We report first principles calculations to analyze the ruthenium adsorption and diffusion on GaN(0 0 0 1)
Received 5 September 2008 surface in a 2  2geometry. The calculations were performed using the generalized gradient
Received in revised form 15 October 2008 approximation (GGA) with ultrasoft pseudopotential within the density functional theory (DFT). The
Accepted 15 October 2008
surface is modeled using the repeated slabs approach. To study the most favorable ruthenium adsorption
Available online 31 October 2008
model we considered T 1 , T 4 and H3 special sites. We find that the most energetically favorable structure
corresponds to the Ru- T 4 model or the ruthenium adatom located at the T 4 site, while the ruthenium
PACS:
adsorption on top of a gallium atom (T 1 position) is totally unfavorable. The ruthenium diffusion on
68.35.Bs
surface shows an energy barrier of 0.612 eV. The resultant reconstruction of the ruthenium adsorption on
68.35.Md
68.43.Bc GaN(0 0 0 1)- 2  2 surface presents a lateral relaxation of some hundredth of Å in the most stable site.
68.43.Fg The comparison of the density of states and band structure of the GaN(0 0 0 1) surface without ruthenium
71.15.Mb adatom and with ruthenium adatom is analyzed in detail.
73.20.At ß 2008 Elsevier B.V. All rights reserved.

Keywords:
Surface
Adsorption;Diffusion
DFT
GGA
Pseudopotential

1. Introduction several reconstructions have been observed [9], whose atomic

GaN has become an intensively studied material because of its
wide range of technological potential. GaN is the basic compound
for blue/ultraviolet light emitting devices, solar-blind detectors,
metal semiconductor field effect transistors and high mobility
electron transistors, in which Schottky contacts are presented [1–
5]. The Schottky contacts could be a useful scheme for the design
and production of high-temperature devices, as recent experi-
ments have showed; such experiments have studied the effects on
the electrical and structural properties of Ru and Ru/Au Schottky
contacts on n-type GaN [6,7]. Growing of GaN by molecular beam
epitaxy have showed that the (0 0 0 1) surface is relevant [8].
Therefore, we believe necessary to carry out ab initio studies based
on the density functional theory (DFT), for elucidating the
structural and electronic properties of Ru adatom on
GaN(0 0 0 1) surface. For the GaN(0 0 0 1) and GaN(000 1̄) surfaces
* Corresponding author. Tel.: +57 5 3509509; fax: +57 5 3598852.
E-mail address: wlopez@uninorte.edu.co (W.L. Pérez).
structures have been experimentally obtained by scanning
tunneling microscopy and reflection high-energy electron diffrac-
tion and simulated with theoretical models [10,11]. The gallium
adsorption on GaN(0 0 0 1) surfaces was experimentally analyzed
by specular reflection high-energy electron diffraction [12]. Ab
initio studies have determined the energetically favorable
reconstructions of such surface with (2 2) geometry, starting
from several possibilities related to adsorption of gallium and
nitrogen atoms [13]. They found that Ga- T 4 model is more stable in
Ga-rich conditions and N- H3 model is more stable in N-rich
conditions. A similar first principle study on the GaN(0 0 0 1)sur-
face reports a Ga-adlayer reconstruction stable in Ga-rich
conditions [14]. Northrup et al. reported the stability of laterally
contracted bilayer structures under Ga-rich conditions in the
GaN(0 0 0 1) surface with 1  1 geometry [15]. Ultimately, the
adsorption of a different atomic species to that of the surface is an
interesting exploration. For example, the adsorption of H, In, Si, Mg
and ethanethiol on some surfaces of the GaN has been studied [16–
20]. Recently, the phase diagram of the GaN(0 0 0 1) surface was
determined by means of ab initio calculations. In such study, the

0169-4332/$ – see front matter ß 2008 Elsevier B.V. All rights reserved.
doi:10.1016/j.apsusc.2008.10.072
3838 C.O. López et al. / Applied Surface Science 255 (2009) 3837–3842
Fig. 1. (a) A top view of the GaN(0 0 0 1) surface. T 1 , T 4 and H3 are the positions where the ruthenium adatom will be place. (b) A side view of ideal slab of the surface showing
the arrangement of the eight atomic layers and the saturant pseudo-hydrogens.
phase diagram for the 2  2 geometry indicates stability of Ga-
adatom structure in a certain temperature range [21].
In this study we investigate the adsorption of a ruthenium atom
on GaN(0 0 0 1)- 2  2 surface in the T 4 , H3 and T 1 special sites. In
order to establish the appropriate conditions for the material
growth with Ru-doped GaN, we also study the diffusion of Ru
adatom on the GaN(0 0 0 1) surface and we calculate the barrier
energy. The diffusion of adatoms on surfaces is an important
process that it allows to control the crystal growth rate and
therefore the material quality [12,22]. Furthermore, we analyze
the effect of the ruthenium adsorption on GaN(0 0 0 1) surface on
electronic properties through density of states and band structure.
2. Methodology
In this work, we carried out total energy calculations based on
the Quantum Espresso package [23] which works in the DFT
framework [24,25]. We also employed the generalized gradient
approximation (GGA) [26] and atomic ultrasoft pseudopotentials
[27]. The cutoff for the plane wave kinetic energy was 25 Ry and
the charge density cutoff was 200 Ry. First, the structure of the bulk
GaN was optimized. The lattice constant and the rate c=a obtained
were 3.218 Å and 1.629, respectively, which are in good agreement
with the experimental data a ¼ 3:190 Å and c=a ¼ 1:626 [28].
These results confirm the usual trend of GGA approach to
overestimate the lattice constant value. The internal parameter,
u, was also optimized, and the best value was u ¼ 0:377. The
product uc is a measure of the separation between cation and anion
in the z axis.
To analyze the ruthenium adsorption and diffusion on the
GaN(0 0 0 1) surface, we employed a slab model with 2  2 surface
unit cell containing four atomic bilayers. The dangling bonds of the
bottom layer were saturated by pseudo-hydrogens atoms with a
fractional charge of 0.75e. A vacuum region of 10 Å between slab
was considered. The lowest two atomic bilayers together with the
pseudo-hydrogens were fixed and the upper two bilayers (in
addition to the adatom) were allowed to relax. The Monkhorst–
Pack scheme was used for Brillouin zone sampling [29].
Fig. 1 (a) shows the 2  2 unit cell for an ideal bilayer with three
different high-symmetry adsorption sites: fcc-hollow or H3 site is
directly atop the point center of the triangle formed by three
surface Ga-atoms, the hcp-hollow or T 4 position is directly atop the
N-atoms of the surface bilayer and on-top or T 1 site is directly atop
the surface Ga-atoms. The atomic slab of four bilayers together
with the pseudo-hydrogens used in our calculations is shown in
Fig. 1(b).
We relaxed the clean surface and then we decorated it with a
ruthenium adatom separately in H3 , T 4 and T 1 positions.
3. Results
We found that the two most energetically favored reconstruc-
tions for the ruthenium adsorption on GaN(0 0 0 1) surface
correspond to the Ru- H3 and Ru- T 4 structures. We observed a
small energy difference between the two models, around 0.048 eV/
cell, with greater stability in the T 4 site. This result permits to
predict that ruthenium may be adsorbed either at the H3 and T 4
positions. Nevertheless, this difference in the energy is due to a
bigger electrostatic interaction between the ruthenium adatom on
T 4 site and the N atom directly below. When the ruthenium
adatom is located in the T 1 site an energy of 2.683 eV/cell higher
than in the T 4 position is obtained, indicating that the ruthenium
adsorption on T 1 site is energetically unfavorable.
In Fig. 2 we show a top view of the superior bilayer with the
ruthenium adatom in T 4 site after the relaxation. By effect of the
bond between the ruthenium adatom and its three gallium
neighbors, the adsorption of ruthenium atoms on T 4 point
generates a significant relaxation in the lateral coordinates of
the three Ga-neighbors, they move towards the T 4 site some tenths
of Å with regard to the ideal values. The Ga rest atom moves
inwards some tenths of Å. In Ru- T 4 model the vertical height of the
ruthenium adatom is 1.704 Å above the plane defined by its three
Ga-neighbors with Ru–Ga bond length of 2.453 Å. In this
reconstruction this atomic plane moves upward vertically by
0.135 Å with respect to its ideal position in z, while the other plan
with the gallium rest atom moved downward vertically by 0.285 Å
with respect to its original position in z. So, the vertical separation
between the two new Ga plans is 0.420 Å. The second atomic layer
(nitrogen) separates in two atomic planes due to the electrostatic
interaction between the ruthenium adatom and the nitrogen atom
Fig. 2. A top view of the Ru- T 4 structure relaxed where the Ru-adatom is on a
nitrogen atom and is bound with three surface gallium atoms. The gallium rest atom
is not bound with the Ru-adatom.
 C.O. López et al. / Applied Surface Science 255 (2009) 3837–3842
Fig. 3. A top view of the Ru- H3 structure relaxed where the Ru-adatom is on fcc-
hollow site and is bound with three surface gallium atom. The gallium rest atom is
not bound with the Ru-adatom. The red dashed line indicates the path
corresponding to energy profile shown in Fig. 4. (For interpretation of the
references to color in this figure legend, the reader is referred to the web version of
the article.)
directly below. A plane contains three nitrogen atoms, while the
nitrogen rest atom in T 4 site belongs to the other plane. The first
plane move upward slightly by 0.076 Å with regard to the original
values of its coordinates in z, while the second plane relaxes
downward by 0.159 Å. The final separation between the atomic
planes that contain three atoms (gallium or nitrogen) is 0.704 Å,
indicating a small reduction about 0.059 Å with relation to the
original separation (0.645 Å). The lateral and vertical relaxation of
the other free bilayer is not significant. The obtained vertical
separation between the two free bilayers with respect to the plane
of three nitrogen atoms is 2.023 Å, while the relative separation to
the nitrogen atom in T 4 is 1.881 Å.
In Fig. 3 we show the top view of the upper bilayer in the
obtained reconstruction with the ruthenium adatom in H3
position. In Ru- H3 model we observe that three gallium atoms
move towards the H3 site some tenths of Å with regard to the
original lateral coordinates. The rest gallium atom maintains their
lateral coordinates but moves downward by 0.440 Å. The vertical
relaxation is similar to that of the Ru- T 4 model: the four atoms of
gallium are distributed in two plans separated by 0.624 Å. The
ruthenium adatom in H3 site is located on the plane of its three
gallium neighbors to a height of 1.782 Å. The ruthenium–gallium
bond length is 2.505 Å. We observe that the height and bond length
are bigger than those presented in the Ru- T 4 structure. A
separation among layers of 0.890 Å in last bilayer is presented,
which is bigger than the ideal separation (0.645 Å). The relaxation
of the other free bilayer with regard to its ideal position is very
small. After the relaxation the two free bilayer layers separate to
each other by 1.958 Å, which is smaller than the ideal separation
(1.977 Å). A similar behavior was observed in the AlN(0 0 0 1)
surface with adsorbed Al [30] and in the GaN(0 0 0 1) with
adsorbed Ga [13].
We have simulated the diffusion of a ruthenium adatom in the
GaN(0 0 0 1) surface, calculating the potential energy surface (PES).
We calculate the PES by fixing the ruthenium adatom laterally in
different positions between T 1 and T 4 going by H3 and allowing
other free atoms and ruthenium adatom height to relax. The path
chosen to obtain the potential energy profile is indicated by the red
dashed line in Fig. 3.
In Fig. 4, the energy zero corresponds to the energetically lowest
adsorption position and the energetically highest site between T 4
and H3 is the position of the barrier with an energy for the diffusion
of 0.612 eV/cell.
We have determined the adsorption energy (Eads ) in T 4 , H3 and
T 1 sites. The Eads is calculated by the difference between the total
energy of the GaN(0 0 0 1) slab with adsorbed ruthenium and the
3839
Fig. 4. Potential energy surface (in eV) for ruthenium adatom on GaN(0 0 0 1)
surface. The energy zero corresponds that of the Ru- T 4 reconstruction.
sum of the energies of the clean surface and the isolated
ruthenium. We obtained 0.863, 0.815 and 1.820 eV/at for Ru-
T 4 , Ru- H3 and Ru- T 1 , respectively. These results confirm that the
adsorption of a Ru atom in T 4 site is slightly more favorable than
the Ru adsorption in H3 site. The Ru adsorption in T 1 position is
energetically less favorable.
The wurtzite bulk GaN is a direct semiconductor with
experimental gap of 3.5 eV [31], with the top of the valence band
and the bottom of the conduction band located at the G point of the
Brillouin zone. We have obtained the bulk band structure of GaN
along high symmetry paths in the first Brillouin zone of a
conventional wurtzite unit cell. Our results shown a direct band
gap of  1.8 eV in the G position (see Fig. 5); we employ the
generalized gradient approximation (GGA) parameterized by PBE
and a plane wave basis together with ultrasoft pseudopotentials. It
is well known that exchange-correlation energy of PBE under-
estimate the energy gap in semiconductor [32]. Our band gap value
is more close to experimental data than the obtained by Rosa and
Neugebauer [33] for the wurtzite structure. They used GGA-PBE
and norm-conserving pseudopotentials with a plane wave basis to
obtain an energy gap of 1.39 eV.
In order to investigate the effects of the adsorption ruthenium
on the electronic properties of GaN(0 0 0 1) surface, we have
carried out density of states and band structure of the relaxed clean
surface and of the Ru- T 4 reconstruction.
The calculated total and partial density of states in function of
the energy for the relaxed clean surface layer are shown in Fig. 6.
This density of states corresponds to single atomic layer. The
Fig. 5. Calculated bulk band structure of wurtzite GaN. The red line indicates the
Fermi level, that is carried to zero.
3840 C.O. López et al. / Applied Surface Science 255 (2009) 3837–3842
Fig. 6. Calculated density of states for gallium atoms in the clean surface layer of the
GaN(0 0 0 1) surface. The dotted line indicates the Fermi level.
density of states curve is a plot of the number of orbitals per unit
energy. The Fermi level is adopted as the zero of the energy. In the
clean surface Gallium-terminated the Ga-derived dangling-bond
states appears. We observe that the clean GaN(0 0 0 1) surface
layer have metallic behavior, due to the partial occupation of the
Ga-derived dangling-bond band by 0.75 of an electron, disappear-
ing the existing gap in the bulk GaN. We observe that the metallic
character of the clean surface layer is determined by the Ga p and s
states, mainly. A qualitatively similar behavior was observed in the
clean AlN(0 0 0 1) surface [30] and in the clean GaN(0 0 0 1)
surface with 1  1 and 2  2 geometry [33,34].
Fig. 7 gives the surface density of states for the topmost bilayer
of GaN(0 0 0 1) surface. This density of states corresponds to single
atomic bilayer.
The additional contribution of the N-p states increases the
metallic character in the clean surface bilayer. The DOS curve
presents a region below 8 eV and mainly due to Ga 3d electrons
with some small contribution of the N s and Ga p orbital. The other
bands around and above Fermi level present hybridization between
the N states and the Ga states with a shape of the partial DOS for the N
and Ga atoms similar in the same energy window. From the figure, it
can be seen the curve has a high peak at 12 eV below the Fermi
level for the clean surface bilayer, indicating localized Ga d orbital.
We calculated the total density of states of the bulk-GaN with a
conventional wurtzite cell. In comparison with the total DOS of the
upper clean surface bilayer, we observe that the gap in the bulk
disappeared and a displacement of states of the bilayer toward less
Fig. 7. Calculated total and partial density of states for the clean surface bilayer of
the GaN(0 0 0 1) surface. The dotted line indicates the Fermi level.
Fig. 8. Calculated total density of states for bulk GaN (red curve) and clean surface
bilayer of the GaN(0 0 0 1) surface (blue curve). The dotted line indicates the Fermi
level. (For interpretation of the references to color in this figure legend, the reader is
referred to the web version of the article.)
negative energies is presented (see Fig. 8). This behavior is
associated with the spatial relaxation undergone by Ga and N
atoms in the upper surface bilayer and the presence of Ga-derived
dangling-bond. In similar way, this fact was observed by Segev and
Van De Walle [35]; they describe the Fermi level pinning on polar
surface-GaN in detail.
Fig. 9 shows the DOS curve for the clean slab used to represent
the GaN(0 0 0 1) surface. The bandwidth suffers an important
increment when the four bilayers are considered, due to the
interaction of a larger number of atoms. In the zone around Fermi
level there is a strong hybridization between the s-Ga, p-Ga and p-
N states. These states determine the metallic behavior of the clean
GaN(0 0 0 1) surface. A region without states below Fermi level is
observed, in an energetic interval of approximately 2 eV. A similar
region above Fermi level with an energetic wide of approximately
1 eV is presented. A region below 7 eV is observed and mainly
due to d-Ga electrons. We observe that this region is wider than it
presented in Fig. 7 for these states, due to a greater number of
gallium atoms, some fixed and other moved from its ideal
positions. The relaxation of the upper two bilayers is responsible
for the apparition of the high peaks in this region: a peak belongs to
the fixed bilayers, another peak to a free bilayer and the last peak
corresponds to the dangling bonds of the surface Ga-atoms.
In Fig. 10 we present the band structure for the relaxed clean
slab of the GaN(0 0 0 1) surface. The non-existence of a energy gap
around Fermi level is observed. Around Fermi level the spaghetti of
the it s-Ga, p-Ga and p-N orbital are localized, indicating a metallic
Fig. 9. Calculated total and partial density of states for clean slab of the GaN(0 0 0 1)
surface. The dotted line indicates the Fermi level.
 C.O. López et al. / Applied Surface Science 255 (2009) 3837–3842 3841

Fig. 10. Calculated band structure for the clean slab of the GaN(0 0 0 1) surface. The Fig. 12. Calculated total and partial density of states for the Ru- T 4 reconstruction on
red line indicates the Fermi level the GaN(0 0 0 1) surface. The dotted line indicates the Fermi level.

behavior of the GaN(0 0 0 1) surface. Also the two energy gaps

presented in the density of states are observed. The bands below 
7.0 eV are flat and are governed by the it d-Ga states. The spaghetti
above  5 eV would be full by s and p orbital of the Ga and N atoms.
In ruthenium adatom on T 4 site above the relaxed clean
GaN(0 0 0 1) surface layer, appears one peak at 3 eV above the
Fermi level belonging to the d states of the ruthenium adatom (see
Fig. 11). An additional contribution of the d-Ru states is observed
around the Fermi level. The curve shows that these states hybridize
with the p-Ga states and contribute the metallic character of the
surface. This is the effect of the atomic adsorption that the adatom
and the substrate are hybridized strongly with each other. The
strong Ru–Ga interaction originates a displacement of the gallium
states toward energy greater values.
In Fig. 12 we show the density of states curve for the slab plus
ruthenium adatom on GaN(0 0 0 1) surface. Fig. 13. Calculated band structure for the Ru- T 4 reconstruction on the GaN(0 0 0 1)
In the region around Fermi level there is hybridization between surface. The red line indicates the Fermi level.
the s-Ga, p-Ga, p-N and d-Ru states. We observe the additional
contribution of the ruthenium adatom to the metallic character of Ga states below  7.0 eV are flat, indicating localized states. The
the surface. The region without states above the Fermi level spaghetti above  5 eV would be full by s and p orbital of the Ga and
presented in the curve of Fig. 9, disappeared due to the adsorption N atoms and d-Ru. In comparison with the band structure of the
effect. The Ru adsorption also affects to the deep region of the DOS, clean surface, we observe that the gap around 5 eV disappeared
dominated by the states d-Ga. The three peaks on the clean surface and a displacement of the spaghetti toward less negative energies
slab are increased and condensed in two peaks, due to that in the is presented. This behavior is a consequence of the atomic
interaction of the Ru-adatom with the surface, the dangling bonds reconstruction due to ruthenium adsorption.
of the surface Ga-atoms are partially saturated.
In Fig. 13 we present the band structure for the Ru- T 4 model in 4. Conclusions
the GaN(0 0 0 1) surface. Around Fermi level the spaghetti of the s-
Ga, p-Ga, p-N and d-Ru states are localized, maintaining the In our work the ruthenium adsorption and diffusion on
metallic character of the GaN(0 0 0 1) surface. The bands of the d- GaN(0 0 0 1)-2  2 surface was studied using density functional
theory. The ruthenium adsorption was found to be most stable at
T 4 positions, while on T 1 site the Ru–Ga bond is weak producing an
unstable system. The small barrier energy is an indicative of a
significant diffusion of the ruthenium adatom on the surface. The
electronic structure of the clean surface and of the Ru- T 4
reconstruction have been investigated. The ruthenium adsorption
induce changes on the electronic structure of the clean
GaN(0 0 0 1) surface producing a broadening of the bandwidth
around the Fermi nivel. This is an additional feature of the
electronic structure of a metallic surface with a transition metal
adatom and is of interest in technological applications as well as
from the theoretical point of view.

Acknowledgments

We thank to Universidad del Norte, Universidad de Córdoba and

Fig. 11. Calculated density of states for gallium clean surface layer with ruthenium DIB-Universidad Nacional de Colombia for their financial support
adatom in T 4 site. The dotted line indicates the Fermi level. during the realization of this work. The calculations were carried
3842 C.O. López et al. / Applied Surface Science 255 (2009) 3837–3842
out in the Hiperlab cluster of Basic Sciences in UNIVERSIDAD del
NORTE-Barranquilla.
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