Atomistic modeling of polar LaMnO3 surfaces

E. Heifets; R. A. Evarestov; E. A. Kotomin; S. Dorfman; J. Maier

doi:10.1016/j.snb.2003.12.026

Atomistic modeling of polar LaMnO₃ surfaces

E. Heifets
, R. A. Evarestov
, E. A. Kotomin
, S. Dorfman^*
, J. Maier

^*Šī darba korespondējošais autors

California Institute of Technology
Max Planck Institute for Solid State Research
St. Petersburg State University
Technion-Israel Institute of Technology

Zinātniskās darbības rezultāts: Devums žurnālam › Konferences zinātniskais raksts › koleģiāli recenzēts

10 Atsauces (Scopus)

Kopsavilkums

The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO₃ (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	81-87
Lapu skaits	7
Žurnāls	Sensors and Actuators B: Chemical
Sējums	100
Izdevuma numurs	1-2
DOIs	https://doi.org/10.1016/j.snb.2003.12.026
Publikācijas statuss	Publicēts - 1 jūn. 2004
Ārēji publicēts	Jā
Pasākums	New Materials and Technologies in Sensor Applications, Proceedings - Strasbourg, Francija Ilgums: 10 jūn. 2003 → 13 jūn. 2003

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10.1016/j.snb.2003.12.026

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abstract = "The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.",

keywords = "Ab initio and semi-empirical calculations, Atomic and electronic structure, LaMnO, Thin oxide films",

author = "E. Heifets and Evarestov, \{R. A.\} and Kotomin, \{E. A.\} and S. Dorfman and J. Maier",

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T1 - Atomistic modeling of polar LaMnO3 surfaces

AU - Heifets, E.

AU - Evarestov, R. A.

AU - Kotomin, E. A.

AU - Dorfman, S.

AU - Maier, J.

PY - 2004/6/1

Y1 - 2004/6/1

N2 - The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.

AB - The results of the atomic and electronic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model (SM) and ab initio Hartree-Fock calculations for three possible surface models, including (1×2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by considerable macroscopic surface polarization. Properties of stoichiometric surfaces with oxygen vacancies and non-stoichiometric defect-free surfaces are compared, along with ferromagnetic and antiferromagnetic (AFM) Mn spin orderings in slabs.

KW - Ab initio and semi-empirical calculations

KW - Atomic and electronic structure

KW - LaMnO

KW - Thin oxide films

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DO - 10.1016/j.snb.2003.12.026

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