IFLP 13074

INSTITUTO DE FISICA LA PLATA

Unidad Ejecutora - UE

congresos y reuniones científicas

Título:

Ab-initio calculations of the Fe4N hyperfine parameters pressure dependence

Autor/es:

A.V. GIL REBAZA, J. DESIMONI, E. PELTZER Y BLANCÁ, S. COTTENIER

Lugar:

VIENNA, AUSTRIA

Reunión:

Conferencia; ICAME09; 2009

Resumen:

AB-INITIO CALCULATIONS OF THE Fe4N HYPERFINE PARAMETERS
PRESSURE DEPENDENCE4N HYPERFINE PARAMETERS
PRESSURE DEPENDENCE
A.V. Gil Rebaza1, J. Desimoni1,2, E. Peltzer y Blancá3 S. Cottenier4,5,61, J. Desimoni1,2, E. Peltzer y Blancá3 S. Cottenier4,5,6
1 Instituto de Física de La Plata, CCT-La Plata-CONICET, La Plata, Argentina.Instituto de Física de La Plata, CCT-La Plata-CONICET, La Plata, Argentina.
2 Departamento de Física, Facultad de Ciencias Exactas, UNLP, c.c. 67, 1900 La Plata Argentina.Departamento de Física, Facultad de Ciencias Exactas, UNLP, c.c. 67, 1900 La Plata Argentina.
3 Grupo de Estudio de Materiales y Dispositivos Electrónicos (GEMyDE), Facultad de Ingenieria, UNLP,
CCT-La Plata, IFLYSIB-CONICET, c.c. 565, 1900 La Plata - Argentina.Grupo de Estudio de Materiales y Dispositivos Electrónicos (GEMyDE), Facultad de Ingenieria, UNLP,
CCT-La Plata, IFLYSIB-CONICET, c.c. 565, 1900 La Plata - Argentina.
4 Computational Materials Engineering (CME), Institute for Minerals Engineering (GHI), Center for
Computational Engineering Science (CCES) & Julich-Aachen Research Alliance (JARA), RWTH Aachen
University, 52064 Aachen, Germany.Computational Materials Engineering (CME), Institute for Minerals Engineering (GHI), Center for
Computational Engineering Science (CCES) & Julich-Aachen Research Alliance (JARA), RWTH Aachen
University, 52064 Aachen, Germany.
5 Instituut voor Kern- en Stralingsfysica, Katholieke Universiteit Leuven, Celestijnenlaan 200 D, 3001 Leuven,
Belgium..Instituut voor Kern- en Stralingsfysica, Katholieke Universiteit Leuven, Celestijnenlaan 200 D, 3001 Leuven,
Belgium..
6 Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, 9000 Ghent Belgium..Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, 9000 Ghent Belgium..
Fe4N display a remarkably rich behaviour that has
attracted the attention of applied as well as basic
researchers for as long as 80 years. The earliest interest in
the synthesis and study of Fe4N was motivated by its
possible application as a catalyst for the production of
ammonia and for its role in the surface treatment of steels
with ammonia [1]. Later, its potential as a material for
high-density magnetic recording was pointed out and was
studied as a component in various thin film devices, due
to its high magnetic flux density, low coercivity, low
resistance and other suitable properties. This material has
anti-perovskite structure with two distinguishable Fe
atoms, an atom occupy the corners of the cubic unit cell,
FeI, and the other in the face centre of cubic, FeII, while
the N atoms is in the body centre [2].
We report ab-initio studies of the magnetic and
hyperfine properties variations with pressure of both iron
sites in the structure of Fe4N, using FP-LAPW [3-5]
method and the Perdew-Burke-Ernzerhof functional of
the Generalized Gradient Approximation [6] was used to
describe the exchange-correlation potential. The results
show that the magnetic moment of FeI is almost constant
while the magnetic moment of FeII presents a
discontinuity when the lattice parameter is varied. This is
expressed mainly in the changes of the electronic
structure and specifically in the behaviour of density of
states, showing a compression of electronic states in the
vicinity of -3eV. Furthermore, we show a good
agreement between our calculations in the equilibrium
and experimental data from Mossbauer [7] of the
hyperfine field, isomer shift and the electric field gradient
on the two iron sites.
[1]. P.H. Emmett, S.B. Hendricks, S. Brunauer, Journal
of the American Chemical Society 52, (1930) 1456.
[2]. K.H. Jack, Proc. R. Soc. London A 208, 216 (1951).
[3]. Sinsh D., Planewaves, Pseudopotentials and the
LAPW Method, Kluwer Academic Publishers 1994.
[4]. R.M. Martin, Electronic Structure, Basic Theory and
Practical Methods, Cambridge University Press,
2004.
[5]. P. Blaha, K. Schwarz, J. Luitz, G.K.H. Madsen, D.
Kvasnicka, Wien2K, Technical University of
Vienna, Vienna, Austria, 2001.
[6]. J.P. Perdew, S. Burke and M. Ernserhof, Phys. Rev.
Let. 77 (1996) 3865.
[7]. E.L. Peltzer y Blancá, J. Desimoni, N.E. Christensen,
H. Emmerich, S. Cottenier, Phys. Status Solidi B, 20
(2009)4N display a remarkably rich behaviour that has
attracted the attention of applied as well as basic
researchers for as long as 80 years. The earliest interest in
the synthesis and study of Fe4N was motivated by its
possible application as a catalyst for the production of
ammonia and for its role in the surface treatment of steels
with ammonia [1]. Later, its potential as a material for
high-density magnetic recording was pointed out and was
studied as a component in various thin film devices, due
to its high magnetic flux density, low coercivity, low
resistance and other suitable properties. This material has
anti-perovskite structure with two distinguishable Fe
atoms, an atom occupy the corners of the cubic unit cell,
FeI, and the other in the face centre of cubic, FeII, while
the N atoms is in the body centre [2].
We report ab-initio studies of the magnetic and
hyperfine properties variations with pressure of both iron
sites in the structure of Fe4N, using FP-LAPW [3-5]
method and the Perdew-Burke-Ernzerhof functional of
the Generalized Gradient Approximation [6] was used to
describe the exchange-correlation potential. The results
show that the magnetic moment of FeI is almost constant
while the magnetic moment of FeII presents a
discontinuity when the lattice parameter is varied. This is
expressed mainly in the changes of the electronic
structure and specifically in the behaviour of density of
states, showing a compression of electronic states in the
vicinity of -3eV. Furthermore, we show a good
agreement between our calculations in the equilibrium
and experimental data from Mossbauer [7] of the
hyperfine field, isomer shift and the electric field gradient
on the two iron sites.
[1]. P.H. Emmett, S.B. Hendricks, S. Brunauer, Journal
of the American Chemical Society 52, (1930) 1456.
[2]. K.H. Jack, Proc. R. Soc. London A 208, 216 (1951).
[3]. Sinsh D., Planewaves, Pseudopotentials and the
LAPW Method, Kluwer Academic Publishers 1994.
[4]. R.M. Martin, Electronic Structure, Basic Theory and
Practical Methods, Cambridge University Press,
2004.
[5]. P. Blaha, K. Schwarz, J. Luitz, G.K.H. Madsen, D.
Kvasnicka, Wien2K, Technical University of
Vienna, Vienna, Austria, 2001.
[6]. J.P. Perdew, S. Burke and M. Ernserhof, Phys. Rev.
Let. 77 (1996) 3865.
[7]. E.L. Peltzer y Blancá, J. Desimoni, N.E. Christensen,
H. Emmerich, S. Cottenier, Phys. Status Solidi B, 20
(2009)4N was motivated by its
possible application as a catalyst for the production of
ammonia and for its role in the surface treatment of steels
with ammonia [1]. Later, its potential as a material for
high-density magnetic recording was pointed out and was
studied as a component in various thin film devices, due
to its high magnetic flux density, low coercivity, low
resistance and other suitable properties. This material has
anti-perovskite structure with two distinguishable Fe
atoms, an atom occupy the corners of the cubic unit cell,
FeI, and the other in the face centre of cubic, FeII, while
the N atoms is in the body centre [2].
We report ab-initio studies of the magnetic and
hyperfine properties variations with pressure of both iron
sites in the structure of Fe4N, using FP-LAPW [3-5]
method and the Perdew-Burke-Ernzerhof functional of
the Generalized Gradient Approximation [6] was used to
describe the exchange-correlation potential. The results
show that the magnetic moment of FeI is almost constant
while the magnetic moment of FeII presents a
discontinuity when the lattice parameter is varied. This is
expressed mainly in the changes of the electronic
structure and specifically in the behaviour of density of
states, showing a compression of electronic states in the
vicinity of -3eV. Furthermore, we show a good
agreement between our calculations in the equilibrium
and experimental data from Mossbauer [7] of the
hyperfine field, isomer shift and the electric field gradient
on the two iron sites.
[1]. P.H. Emmett, S.B. Hendricks, S. Brunauer, Journal
of the American Chemical Society 52, (1930) 1456.
[2]. K.H. Jack, Proc. R. Soc. London A 208, 216 (1951).
[3]. Sinsh D., Planewaves, Pseudopotentials and the
LAPW Method, Kluwer Academic Publishers 1994.
[4]. R.M. Martin, Electronic Structure, Basic Theory and
Practical Methods, Cambridge University Press,
2004.
[5]. P. Blaha, K. Schwarz, J. Luitz, G.K.H. Madsen, D.
Kvasnicka, Wien2K, Technical University of
Vienna, Vienna, Austria, 2001.
[6]. J.P. Perdew, S. Burke and M. Ernserhof, Phys. Rev.
Let. 77 (1996) 3865.
[7]. E.L. Peltzer y Blancá, J. Desimoni, N.E. Christensen,
H. Emmerich, S. Cottenier, Phys. Status Solidi B, 20
(2009)ab-initio studies of the magnetic and
hyperfine properties variations with pressure of both iron
sites in the structure of Fe4N, using FP-LAPW [3-5]
method and the Perdew-Burke-Ernzerhof functional of
the Generalized Gradient Approximation [6] was used to
describe the exchange-correlation potential. The results
show that the magnetic moment of FeI is almost constant
while the magnetic moment of FeII presents a
discontinuity when the lattice parameter is varied. This is
expressed mainly in the changes of the electronic
structure and specifically in the behaviour of density of
states, showing a compression of electronic states in the
vicinity of -3eV. Furthermore, we show a good
agreement between our calculations in the equilibrium
and experimental data from Mossbauer [7] of the
hyperfine field, isomer shift and the electric field gradient
on the two iron sites.
[1]. P.H. Emmett, S.B. Hendricks, S. Brunauer, Journal
of the American Chemical Society 52, (1930) 1456.
[2]. K.H. Jack, Proc. R. Soc. London A 208, 216 (1951).
[3]. Sinsh D., Planewaves, Pseudopotentials and the
LAPW Method, Kluwer Academic Publishers 1994.
[4]. R.M. Martin, Electronic Structure, Basic Theory and
Practical Methods, Cambridge University Press,
2004.
[5]. P. Blaha, K. Schwarz, J. Luitz, G.K.H. Madsen, D.
Kvasnicka, Wien2K, Technical University of
Vienna, Vienna, Austria, 2001.
[6]. J.P. Perdew, S. Burke and M. Ernserhof, Phys. Rev.
Let. 77 (1996) 3865.
[7]. E.L. Peltzer y Blancá, J. Desimoni, N.E. Christensen,
H. Emmerich, S. Cottenier, Phys. Status Solidi B, 20
(2009)4N, using FP-LAPW [3-5]
method and the Perdew-Burke-Ernzerhof functional of
the Generalized Gradient Approximation [6] was used to
describe the exchange-correlation potential. The results
show that the magnetic moment of FeI is almost constant
while the magnetic moment of FeII presents a
discontinuity when the lattice parameter is varied. This is
expressed mainly in the changes of the electronic
structure and specifically in the behaviour of density of
states, showing a compression of electronic states in the
vicinity of -3eV. Furthermore, we show a good
agreement between our calculations in the equilibrium
and experimental data from Mossbauer [7] of the
hyperfine field, isomer shift and the electric field gradient
on the two iron sites.
[1]. P.H. Emmett, S.B. Hendricks, S. Brunauer, Journal
of the American Chemical Society 52, (1930) 1456.
[2]. K.H. Jack, Proc. R. Soc. London A 208, 216 (1951).
[3]. Sinsh D., Planewaves, Pseudopotentials and the
LAPW Method, Kluwer Academic Publishers 1994.
[4]. R.M. Martin, Electronic Structure, Basic Theory and
Practical Methods, Cambridge University Press,
2004.
[5]. P. Blaha, K. Schwarz, J. Luitz, G.K.H. Madsen, D.
Kvasnicka, Wien2K, Technical University of
Vienna, Vienna, Austria, 2001.
[6]. J.P. Perdew, S. Burke and M. Ernserhof, Phys. Rev.
Let. 77 (1996) 3865.
[7]. E.L. Peltzer y Blancá, J. Desimoni, N.E. Christensen,
H. Emmerich, S. Cottenier, Phys. Status Solidi B, 20
(2009)