Locally self-consistent Green’s function approach to the electronic structure problem

Abrikosov, Igor A.; Simak, Sergei I.; Johansson, Börje; Ruban, Andrei V.; Skriver, Hans Lomholt

doi:10.1103/physrevb.56.9319

Cited by 223 publications

(152 citation statements)

References 58 publications

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“…To perform large supercell calculations we take advantage of the order-N, locally selfconsistent Green's function ͑LSGF͒ method introduced by Abrikosov et al 68 The method has been successfully applied to study ordered, disordered, and partially ordered metallic alloys. 69 The original implementation of the LSGF method 68 is based on the atomic sphere approximation ͑ASA͒. The calculations performed within the ASA usually overestimate the vacancy formation energy by as much as a factor of 2.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

“…Each atom of the supercell together with its three coordina- the Korringa-Kohn-Rostocker ͑KKR͒ Green's function matrix calculated in the atomic sphere approximation ͑ASA͒ was used to construct the charge density in the atomic sphere at a site R of the supercell. The spherical components of the charge density were used to calculate the standard ASA total energy, 69 whereas the non-spherical components of the electron density integrated over the atomic spheres formed the multipole moments Q L R . The latter were used to calculate the multipole contributions to the Madelung potential and energy:…”

Section: Methods Of Calculationsmentioning

confidence: 99%

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Constitutional and thermal point defects inB2NiAl

et al. 2000

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The formation energies of point defects and the interaction energies of various defect pairs in NiAl are calculated from first principles within an order N, locally self-consistent Green's-function method in conjunction with multipole electrostatic corrections to the atomic sphere approximation. The theory correctly reproduces the ground state for the off-stoichiometric NiAl alloys. The constitutional defects ͑antisite Ni atoms and Ni vacancies in Ni-rich and Al-rich NiAl, respectively͒ are shown to form ordered structures in the ground state, in which they tend to avoid each other at the shortest distance on their sublattice. The dominant thermal defects in Ni-rich and stoichiometric NiAl are calculated to be triple defects. In Al-rich alloys another type of thermal defect dominates, where two Ni vacancies are replaced by one antisite Al atom. As a result, the vacancy concentration decreases with temperature in this region. The effective defect formation enthalpies for different concentration regions of NiAl are also obtained.

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Section: Methods Of Calculationsmentioning

confidence: 99%

Section: Methods Of Calculationsmentioning

confidence: 99%

Constitutional and thermal point defects inB2NiAl

et al. 2000

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“…Whether a supercell can be seen as random or not in the total-energy calculations is given by nature of the effective interactions in the system. 50,58 To accurately describe a random Ti 2 Al͑C 1−x O x ͒ system, supercells of different sizes were constructed for each composition x. The cell sizes varied from 1 ϫ 1 ϫ 1 ͑two ͓C+O͔ atoms͒ up to 4 ϫ 2 ϫ 2 ͑32 ͓C+O͔ atoms͒ unit cells.…”

Section: Calculation Detailsmentioning

confidence: 99%

Phase stability ofTi2AlCupon oxygen incorporation: A first-principles investigation

et al. 2010

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The phase stability of Ti 2 AlC upon oxygen incorporation has been studied by means of first-principles calculations. Recent experimental observations of this so-called MAX phase ͑M = early transition metal, A = A-group element, and X = C or N͒ show that the characteristic nanolaminated structure is retained upon oxygen incorporation, with strong indications of O substituting for C. Therefore, a solid solution of C and O on the carbon sublattice has been simulated by the so-called special quasirandom structure method. Through a developed systematic approach, the enthalpy of formation of Ti 2 Al͑C 1−x ,O x ͒ has been compared to all experimentally known competing phases, and has been found favorable for all C to O ratios at the composition of the MAX phase. A negative isostructural formation enthalpy has also been predicted for Ti 2 Al͑C 1−x ,O x ͒. Altogether, the results indicate that a large amount of oxygen, at least up to x = 0.75, might be present in the Ti 2 AlC MAX-phase structure without decomposition of the material into its competing phases. Furthermore, an effect of an increased oxygen content is a corresponding increase in the bulk modulus and a change in electronic properties. These results are of importance for further understanding and identification of possible composition range of the MAX-phase oxycarbide, and hence for the prospect of tuning the material properties by a varying incorporation of oxygen.

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“…The locally selfconsistent Green's function method (LSGF) [61,62] is an order-N method in which the electronic scattering problem is solved by considering each and every atom in a local interaction zone (LIZ) embedded within an effective medium, here chosen as CPA. To calculate the Auger kinetic energy and parameter shifts in equiatomic AgPd presented in this work, a supercell of 256 atoms was used.…”

Section: Computational Detailsmentioning

confidence: 99%

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Olovsson

Marten

Holmström

et al. 2010

Journal of Electron Spectroscopy and Related Phenomena

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We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in x-ray photoelectron spectroscopy (XPS), all within density functional theory (DFT). Considering substitutionally disordered binary alloys, we demonstrate that on the one hand CLS depend on average conditions, such as volume and overall composition, while on the other hand they are sensitive to the specific local atomic environment. The possibility of employing layer resolved shifts as a tool for characterizing interface quality in fully embedded thin films is also discussed, with examples for CuNi systems. An extension of the complete screening picture to core-core-core Auger transitions is given, and new results for the influence of local environment effects on Auger kinetic energy shifts in fcc AgPd are presented.

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Locally self-consistent Green’s function approach to the electronic structure problem

Cited by 223 publications

References 58 publications

Constitutional and thermal point defects inB2NiAl

Constitutional and thermal point defects inB2NiAl

Phase stability ofTi2AlCupon oxygen incorporation: A first-principles investigation

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

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