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Adaptive Anderson mixing for electronic structure calculations
M. Novák, J. Vackář, R. Cimrman, and O. Šipr
Computer
Physics Communications Vol. 292,
108865
(2023)
The implementation of the
algorithm available
as Open Source.
X-ray linear
dichroism: dependence of XAFS on the orientation of the sample
with respect to the incoming radiation Spectra.
O. Šipr
International
Tables for Crystallography
In: C.T. Chantler, F. Boscherini, B. Bunker (eds):
Volume I:
X-ray absorption spectroscopy and related techniques. (2022)
Dependence of the electronic structure of β-Si6-zAlzOzN8-z on the (Al,O) concentration z and on the temperature
S. Ayaz Khan, O. Šipr, J. Vackář, and
and J. Minár
Z. anorg. allg. Chem.,
Vol. 648,
e202200185
(2022)
(arXiv version)
Temperature-induced changes in the magnetism of Laves phase rare-earth-iron
intermetallics by ab initio calculations
O. Šipr, S. Mankovsky, J. Vackář, H. Ebert,
and A. Marmodoro
Physical Review B,
Vol. 106,
144416
(2022)
(arXiv version)
Electric field control of magnons in magnetic thin films: Ab initio
predictions for two-dimensional metallic heterostructures
A. Marmodoro, S. Mankovsky, H. Ebert,
J. Minár, and O. Šipr
Physical Review B,
Vol. 105,
174411
(2022)
(arXiv version)
Effect of lattice excitations on transient near-edge x-ray
absorption spectroscopy
N. Rothenbach, M. E. Gruner, K. Ollefs,
C. Schmitz-Antoniak, S. Salamon, P. Zhou, R. Li,
M. Mo, S. Park, X. Shen, S. Weathersby,
J. Yang, X. J. Wang, O. Šipr, H. Ebert,
K. Sokolowski-Tinten, R. Pentcheva, U. Bovensiepen,
A. Eschenlohr, and H. Wende
Physical Review B,
Vol. 104,
144302
(2021)
(arXiv version)
Spin-spiral state of a Mn monolayer on W(110) studied by soft x-ray
absorption spectroscopy at variable temperature
J. Honolka, S. Krotzky, M. Herzog, T. Herden,
V. Sessi, H. Ebert, J. Minár,
K. von Bergmann, R. Wiesendanger, and O. Šipr
Physical Review B,
Vol. 103,
174419
(2021)
(arXiv version)
First-principles calculations of steady-state voltage-controlled magnetism: Application to x-ray absorption spectroscopy experiments
A. Marmodoro, S. Wimmer, O. Šipr, M. Ogura, and H. Ebert
Physical Review Research,
Vol. 2,
032067(R)
(2020)
Assessing different approaches to ab initio calculations of spin wave stiffness
O. Šipr, S. Mankovsky, and H. Ebert
Physical Review B,
Vol. 101,
134409
(2020)
(arXiv version)
Transport properties of doped permalloy via ab initio calculations: Effect of host disorder
O. Šipr, S. Wimmer, S. Mankovsky, and H. Ebert
Physical Review B,
Vol. 101,
085109
(2020)
(arXiv version)
Local geometry around B atoms in B/Si(111) from polarized
x-ray absorption spectroscopy
S. Ayaz Khan, M. Vondráček, P. Blaha,
K. Horáková, J. Minár, O. Šipr, and V. Cháb
J. Phys.:
Condens. Matter, Vol. 32, No. 4,
045901
(2020) (7 pages)
(arXiv version)
Spin wave stiffness and exchange stiffness of doped permalloy via
ab initio calculations
O. Šipr, S. Mankovsky, and H. Ebert
Physical Review B,
Vol. 100,
024435
(2019)
(arXiv version)
Ca and S K-edge XANES of CaS calculated by different methods: influence
of full potential, core hole and Eu doping
O. Šipr, W. Khan, Y. Joly and J. Minár
Journal of Synchrotron Radiation,
Vol. 26,
152-158
(2019)
(arXiv version)
Finite lifetime broadening of calculated X-ray
absorption spectra: possible artefacts close to
the edge
O. Šipr, J. Vackář and J. Minár
Journal of Synchrotron Radiation,
Vol. 25, Pt. 2,
525-528
(2018)
(arXiv version)
Magnetic Dipole Term 𝑇𝑧 and its Importance for Analysing XMCD
Spectra.
O. Šipr
In: D. Sébilleau, K. Hatada, H. Ebert (eds):
Multiple
Scattering Theory for Spectroscopies. Springer Proceedings in Physics,
vol. 204 (2018),
pp. 387-398.
KKR Green’s Function Method in Reciprocal and Real Space.
J. Minár, O. Šipr, J. Braun, H. Ebert
In: D. Sébilleau, K. Hatada, H. Ebert (eds):
Multiple
Scattering Theory for Spectroscopies. Springer Proceedings in Physics,
vol. 204 (2018),
pp. 93-142.
Local environment effects in the magnetic properties and electronic
structure of disordered FePt
S. Ayaz Khan, J. Minár, H. Ebert,
P. Blaha and O. Šipr
Physical Review B,
Vol. 95, No. 1,
014408
(2017) (9 pages)
(verze na arXivu)
Effect of atomic vibrations in XANES: polarization-dependent
damping of the fine structure at the Cu K-edge of
(creat)2CuCl4
O. Šipr, J. Vackář and A. Kuzmin
Journal of Synchrotron Radiation,
Vol. 23, No. 6,
1433-1439
(2016)
(verze na arXivu)
Magnetocrystalline anisotropy of FePt: A detailed view
S. Ayaz Khan, P. Blaha, H. Ebert, J. Minár
and O. Šipr
Physical Review B,
Vol. 94, No. 14,
144436
(2016) (10 pages)
(verze na arXivu)
Influence of spin-orbit coupling on the magnetic dipole term Tα
O. Šipr, J. Minár and H. Ebert
Physical Review B,
Vol. 94, No. 14,
144406
(2016) (7 pages)
(verze na arXivu)
Illustrative view on the magnetocrystalline anisotropy of adatoms
and monolayers
O. Šipr, S. Mankovsky, S. Polesya,
S. Bornemann, J. Minár and H. Ebert
Physical Review B,
Vol. 93, No. 17,
174409
(2016) (13 pages)
(verze na arXivu)
Local structure and magnetization of ferromagnetic Cu-doped ZnO
films: No magnetism at the dopant?
P.S. Vachhani, O. Šipr, A.K. Bhatnagar,
R.K. Ramamoorthy, R.J. Choudhary, D.M. Phase,
G. Dalba, A. Kuzmin and F. Rocca
Journal
of Alloys and Compounds,
Vol. 678,
304-311
(2016)
Trends in the magnetism of free Rh clusters via relativistic
ab-initio calculations
O. Šipr, H. Ebert, and J. Minár
J. Phys.:
Condens. Matter, Vol. 27, No. 5,
056004
(2015) (8 pages)
(verze na arXivu)
Single 3d transition metal atoms on multi-layer graphene systems:
electronic configurations, bonding mechanisms and role of the
substrate
V. Sessi, S. Stepanow, A.N. Rudenko,
S. Krotzky, K. Kern, F. Hiebel, P. Mallet,
J.-Y. Veuillen, O. Šipr, J. Honolka, N.B. Brookes
New
J. Phys., Vol. 16,
062001
(2014) (11 pages)
Magnetocrystalline anisotropy energy for adatoms and monolayers on
non-magnetic substrates: where does it come from?
O. Šipr, S. Bornemann, H. Ebert, and J. Minár
J. Phys.:
Condens. Matter, Vol. 26, No. 19,
196002
(2014) (12 pages)
(verze na arXivu)
Co monolayers and adatoms on Pd(100), Pd(111), and Pd(110):
Anisotropy of magnetic properties
O. Šipr, S. Bornemann, H. Ebert, S. Mankovsky,
J. Vackář, and J. Minár
Physical Review B,
Vol. 88, No. 5,
064411
(2013) (14 pages)
(verze na arXivu)
Local structure and magnetism of Cu-doped ZnO via
Cu K-edge XAS and XMCD: theory and experiment
O. Šipr, J. Vackář, P. S. Vachhani,
R. K. Ramamoorthy, G. Dalba,
A. K. Bhatnagar and F. Rocca,
J. Phys.:
Conf. Ser., Vol. 430,
012128
(2013) (6 pages)
Cu doped ZnO pellets: study of structure and Cu specific magnetic
properties
P S Vachhani, G Dalba, R K Ramamoorthy,
F Rocca, O Šipr and A K Bhatnagar
J. Phys.: Condens.
Matter, Vol. 24, No. 50,
506001
(2012) (7 pages)
Trends in the magnetic properties of Fe, Co, and Ni clusters and
monolayers on Ir(111), Pt(111), and Au(111)
S. Bornemann, O. Šipr, S. Mankovsky, S. Polesya, J. B. Staunton,
W. Wurth, H. Ebert, and J. Minár
Physical Review B,
Vol. 86, No. 10,
104436
(2012) (12 pages)
Multiple scattering theory for non-local and multichannel potentials
C. R. Natoli, P. Krüger, K. Hatada, K. Hayakawa, D. Sébilleau
and O. Šipr
J. Phys.: Condens.
Matter, Vol. 24, No. 36,
365501
(2012) (20 pages)
Many-body effects in x-ray absorption and magnetic circular
dichroism spectra within the LSDA+DMFT framework
O. Šipr, J. Minár, A. Scherz, H. Wende and H. Ebert
Physical Review B, Vol. 84, No. 11,
115102
(2011) (9 pages)
(verze na arXivu)
Zn K edge and O K edge x-ray absorption spectra of ZnO surfaces:
implications for nanorods
O. Šipr and F. Rocca
J. Phys.: Condens.
Matter, Vol. 23, No. 31,
315501
(2011) (6 pages)
Finite-temperature magnetism of FexPd1−x and CoxPt1−x alloys
S. Polesya, S. Mankovsky, O. Šipr, W. Meindl, C. Strunk, and H. Ebert
Physical Review B, Vol. 82, No. 21,
214409
(2010) (10 pages)
Intrinsic orbital and spin magnetism in Rh clusters on inert xenon matrices
V. Sessi, K. Kuhnke, J. Zhang, J. Honolka, K. Kern, C. Tieg,
O. Šipr, J. Minár, and H. Ebert
Physical Review B, Vol. 82, No. 18,
184413
(2010) (5 pages)
Magnetic anisotropy of Fe and Co adatoms and monolayers: Need for a
proper treatment of the substrate
O. Šipr, S. Bornemann, J. Minár, and H. Ebert
Physical Review B, Vol. 82, No. 17,
174414
(2010) (8 pages)
Electronic structure effects on B K-edge XANES of minerals
O. Šipr and F. Rocca
Journal
of Synchrotron Radiation,
Vol. 17, No. 3,
367-373
(2010)
On the importance of the magnetic dipole term Tz in analyzing
X-ray magnetic circular dichroism spectra of clusters
O. Šipr, J. Minár, and H. Ebert
Europhysics
Letters,
Vol. 87, No. 6,
67007
(2009) (6 pages)
On the origin of the differences in the Cu K-edge XANES of
isostructural and isoelectronic compounds
O. Šipr, F. Rocca, and P. Fornasini
J.
Phys.: Condens. Matter, Vol. 21, No. 25,
255401
(2009) (9 pages)
Magnetism of free and supported clusters: a comparative study
O. Šipr, J. Minár, and H. Ebert
Central
European Journal of Physics, Vol. 7, No. 2,
257-263
(2009)
Influence of composition, many-body effects, spin-orbit coupling,
and disorder on magnetism of Co-Pt solid-state systems
O. Šipr, J. Minár, S. Mankovsky and H. Ebert
Physical Review B, Vol. 78, No. 14,
144403
(2008) (12 pages)
Element-specific gap in the p states for ternary semiconductors
CuGaSe2 and ZnGeAs2 via alignment of x-ray
emission and x-ray absorption spectra
J. Drahokoupil, O. Šipr and A. Šimůnek
J. Phys. Condens.
Matter Vol. 20, No. 15,
155206
(2008) (6 pages)
Influence of temperature on the systematics of magnetic moments
of free Fe clusters
O. Šipr, S. Polesya, J. Minár and H. Ebert
J. Phys. Condens.
Matter Vol. 19, No. 44,
446205
(2007) (10 pages)
Influence of interdiffusion on the magnetic moments in Co/Au multilayers
O. Šipr, J. Minár, J. Vackář and H. Ebert
Physical Review B, Vol. 75,
No. 13, 134422
(2007) (10 pages)
XMCD Spectra of Co Clusters on Au(111) by Ab-Initio Calculations
O. Šipr, J. Minár, S. Bornemann and H. Ebert
AIP
Conference Proceedings Vol. 882, February 2007,
159-161
B K-Edge XANES of Superstructural Units in Borate Glasses
O. Šipr, A. Šimůnek and F. Rocca
AIP
Conference Proceedings Vol. 882, February 2007,
446-448
Magnetic moments, exchange coupling, and crossover temperatures of
Co clusters on Pt(111) and Au(111)
O. Šipr, S. Bornemann, J. Minár, S. Polesya, V. Popescu,
A. Šimůnek and H. Ebert
J. Phys. Condes.
Matter Vol. 19, No. 9,
096203
(2007) (21 pages)
Connection between spectral features of B K edge XANES of minerals
and the local structure
O. Šipr, A. Šimůnek, J. Vackář, G. Dalba and F. Rocca
Phys.
Chem. Glasses: Eur. J. Glass Sci. Technol. B,
Vol. 47, No. 4,
412-418
(2006)
Magnetic properties of free Fe clusters at finite
temperatures from first principles
S. Polesya, O. Šipr, S. Bornemann, J. Minár and H. Ebert
Europhysics
Letters,
Vol. 74, No. 6,
1074-1080
(2006)
X-ray absorption spectroscopy of strongly disordered glasses:
local structure around Ag ions in
g-Ag2O.nB2O3
A. Kuzmin, G. Dalba, P. Fornasini, F. Rocca and O. Šipr
Physical Review B,
Vol. 73, No. 17,
174110
(2006) (12 pages)
Magnetic properties of Co clusters deposited on Pt(111)
J. Minár, S. Bornemann, O. Šipr, S. Polesya and H. Ebert
Applied
Physics A,
Vol. 82, No. 1,
139-144
(2006)
Magnetic properties of Co clusters deposited on Pt(111) and Au(111)
S. Bornemann, J. Minár, S. Polesya, S. Mankovsky,
H. Ebert and O. Šipr
Phase
Transitions,
Vol.
78, No. 9-11,
701-709
(2005)
Electronic and magnetic properties of free and supported transition
metal clusters
H. Ebert, S. Bornemann, J. Minár, M. Košuth, O. Šipr,
P.H. Dederichs, R. Zeller and I. Cabria
Phase
Transitions,
Vol. 78, No. 1-3,
71-83 (2005)
Theoretical Fe L2,3- and K-edge x-ray
magnetic circular dichroism spectra of free iron clusters
O. Šipr and H. Ebert
Physical Review B,
Vol. 72, No. 13,
134406 (2005) (11 pages)
Size- and site-dependence of XMCD spectra of
iron clusters from ab-initio calculations
O. Šipr and H. Ebert
Physica Scripta, Vol. T115,
110-112 (2005)
Similarities and differences between XANES
spectra at analogous edges of ternary semiconductors CuGaSe2,
ZnGeAs2 and CuFeS2
O. Šipr, J. Drahokoupil, P. Machek and A. Šimůnek
Physica Scripta, Vol. T115,
179-181 (2005)
XANES and EXAFS Modelling of Configurational Disorder in Silver
Borate Glasses
G. Dalba, P. Fornasini, A. Kuzmin, F. Monti, A. Sanson, O. Šipr
and F. Rocca
Physica Scripta, Vol. T115,
149-151 (2005)
Magnetic structure of free iron clusters compared to iron crystal
surfaces
O. Šipr, M. Košuth and H. Ebert
Physical Review B, Vol. 70,
No. 17, 174423
(2004) (13 pages)
Magnetic structure of iron clusters and iron crystal surfaces
O. Šipr, M. Košuth and H. Ebert
Surface
Science Vol. 566-568 Part 1,
268-271
(2004)
Cu, Fe, and S K- and L-edge XANES spectra of
CuFeS2:
Localization and interpretation of pre-peak states
O. Šipr, P. Machek and A. Šimůnek
Physical Review B, Vol. 69,
No. 15, 155115
(2004) (11 pages)
Ab-initio calculation of magnetic structure of small iron
nanoclusters
O. Šipr, M. Košuth and H. Ebert
Journal
of Magnetism and Magnetic Materials Vol. 272-276 Part 1,
713-714
(2004)
Ordered and disordered models of local structure around Ag
cations in silver borate glasses based on x-ray absorption near-edge
structure spectroscopy
O. Šipr, G. Dalba and F. Rocca
Physical Review B, Vol. 69, No. 13,
134201
(2004) (16 pages)
The local structure around Ag cations in silver borate glasses
studied by XANES
O. Šipr, F. Rocca and G. Dalba
Phys.
Chem. Glasses Vol. 44, No. 3,
252
(2003)
(You may try also this
link or a general access to the
Ingenta Select
collection. The journal is published by
Society
of Glass Technology.)
Bulk and surface effects in x-ray magnetic circular dichroism of iron
clusters.
O. Šipr and H. Ebert
Czechoslovak
Journal of Physics, Vol. 53,
No. 1, 55 (2003)
Another
link to the journal page
Polarized x-ray absorption spectra of CuGeO3
at the Cu and Ge K edges.
O. Šipr, A. Šimůnek, S. Bocharov and G. Drager
Physical Review B, Vol. 66, No. 15,
155119 (2002) (8 pages)
(verze na arXivu)
Spatial distribution of photoelectrons participating in formation of
x-ray absorption spectra.
O. Šipr
Physical Review B, Vol. 65, No. 20,
205115 (2002) (11 pages)
(verze na arXivu)
Interpretation of polarized Cu K x-ray absorption
near-edge-structure spectra of CuO.
O. Šipr and A. Šimůnek
Journal of
Physics-Condensed Matter, Vol. 13, No. 37,
8519-8525 (2001)
Please note that there is a print error in the hard-copy version
of this paper (a figure is missing). The official electronic version of the
paper which is available on-line has been corrected.
Site dependence of the local density of unoccupied states - an aid
for understanding trends in x-ray absoprtion fine structure.
O. Šipr
Journal of
Physics-Condensed Matter, Vol. 13, No. 19,
4291-4302 (2001)
Polarized Cu K edge XANES spectra of CuO - theory and experiment.
O. Šipr, and A. Šimůnek, S. Bocharov, Th. Kirchner, G. Dräger
J. Synchrotron Rad., Vol. 8, No. 3,
235-237 (2001)
Probability density of wave function of excited photoelectron:
Understanding XANES features.
O. Šipr
J. Synchrotron Rad., Vol. 8, No. 3,
232-234 (2001)
Dipole and quadrupole contributions to polarized Cu K x-ray
absorption near-edge structure spectra of CuO.
S. Bocharov, Th. Kirchner, G. Dräger, O. Šipr, and A. Šimůnek
Physical Review B,
Vol. 63, No. 3,
045104 (2001)
Geometric and electronic structure effects in polarized V K-edge
absorption near-edge structure spectra of V2O5.
O. Šipr, A. Šimůnek, S. Bocharov, Th. Kirchner and G.Dräger
Physical Review B, Vol. 60,
No. 20,
14115-14127 (1999)
Real-space multiple-scattering analysis of Ag L1-
and L3-edge XANES
spectra of Ag2O.
O. Šipr, F. Rocca and G. Dalba
J. Synchrotron
Rad., Vol. 6, No. 3,
770-772 (1999)
Polarized XANES spectra of titanium dichalcogenides - experiment and
theory.
O. Šipr, A. Šimůnek, S. Bocharov, D. Heumann and G. Dräger
J. Synchrotron
Rad., Vol. 6, No. 3,
518-520 (1999)
Electronic structure of silicon nitride.
R. Nietubyc, E. Sobczak, O. Šipr, J. Vackář and A. Šimůnek
Journal
of Alloys and Compounds, Vol. 286,
148-152
(1999)
Polarized x-ray absorption spectra of TiS2,
TiSe2, and TiTe2.
S. Bocharov, G. Dräger, D. Heumann, A. Šimůnek and O. Šipr
Physical Review B, Vol.
58, No. 12,
7668-7674 (1998)
X-ray-absorption near-edge structure of CuGaSe2 and ZnSe:
Experiment and theory.
O. Šipr, P. Machek, A. Šimůnek, J. Vackář and J. Horak
Physical Review B,
Vol. 56, No. 20,
13151-13161 (1997)
Unoccupied electron states of TiS2 studied by means of polarized
x-ray absorption.
A. Šimůnek, O. Šipr, S. Bocharov, D. Heumann and G. Drager
Physical Review B, Vol.
56, No. 19,
12232-12237 (1997)
BIS study of silicon nitride: Experiment and theory.
R. Nietubyc, E. Sobczak, O. Šipr, J. Vackář and A. Šimůnek
Journal
de Physique IV (France), Vol. 7,
Colloq. C2,
C2-583-C2-584 (1997)
Partial probabilities of x-ray Bremsstrahlung transitions.
R. Nietubyc, E. Sobczak E, A. S. Nek, J. Vackář and O. Šipr
Acta Physica
Polonica A, Vol. 91, No.5,
841-846 (1997)
Multiple-scattering-theory analysis of XANES spectra of SO2
adsorbed on Cu(100).
O. Šipr, N. Pangher, L. Wilde, M. Polčík and J. Haase
Czechoslovak Journal of Physics, Vol. 47, No. 4,
467-471 (1997)
Andreev and normal reflections at normal metal - superconductor
boundaries: Limitations of the semiclassical approximation.
O. Šipr, B. L. Gyorffy
Journal of Low Temperature Physics, Vol. 106, Nos. 3/4,
315-320 (1997)
Interpretation of bound states in inhomogeneous superconductors:
the role of Andreev scattering.
O. Šipr, B. L. Gyorffy
Journal of
Physics-Condensed Matter, Vol. 8, No. 2,
169-191 (1996)
Oscillatory magnetic coupling between metallic multilayers across
superconducting spacers.
O. Šipr, B. L. Gyorffy
Journal of
Physics-Condensed Matter, Vol. 7, No. 27,
5239-5269 (1995)
Real-space multiple-scattering analysis of x-ray absorption
near-edge K-spectra of Cu2O and CuO.
O. Šipr
Journal of
Physics-Condensed Matter, Vol. 4, No. 47,
9389-9400 (1992)
Angle dependence of matrix-elements in x-ray bremsstrahlung
isochromat spectroscopy.
O. Šipr
Journal of
Physics-Condensed Matter, Vol. 3, No. 43,
8503-8510 (1991)
Integration of free free radiative-transition matrix-elements.
J. Vackář, A. Šimůnek, O. Šipr
Computer Physics
Communications, Vol. 66, No. 2-3,
259-265 (1991)
Finite-cluster multiple-scattering theory of x-ray bremsstrahlung
isochromat spectra.
O. Šipr, J. Vackář, A. Šimůnek
Physical Review B, Vol. 44, No. 10,
4832-4842 (1991)
Real-space, multiple-scattering-theory method for the calculation
of x-ray bremsstrahlung isochromat spectra.
A. Šimůnek, O. Šipr, J. Vackář
Physical Review Letters, Vol. 63, No. 19,
2076-2079 (1989)
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