Non-collinear magnetism at surfaces and in ultrathin films:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Jülich
Forschungszentrum, Zentralbibliothek
2000
|
| Schriftenreihe: | Berichte des Forschungszentrums Jülich
3832 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Zugl.: Aachen, Techn. Hochsch., Diss., 2000 |
| Beschreibung: | IV, 207 S. Ill., graph. Darst. : 30 cm |
Internformat
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| 088 | |a Jül 3832 | ||
| 100 | 1 | |a Kurz, Philipp |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Non-collinear magnetism at surfaces and in ultrathin films |c Philipp Kurz. [Forschungszentrum Jülich, Institut für Festkörperforschung] |
| 246 | 1 | 3 | |a Jül 3832 |
| 264 | 1 | |a Jülich |b Forschungszentrum, Zentralbibliothek |c 2000 | |
| 300 | |a IV, 207 S. |b Ill., graph. Darst. : 30 cm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Berichte des Forschungszentrums Jülich |v 3832 | |
| 500 | |a Zugl.: Aachen, Techn. Hochsch., Diss., 2000 | ||
| 650 | 7 | |a Festkörperoberfläche |2 swd | |
| 650 | 7 | |a Magnetische Eigenschaft |2 swd | |
| 650 | 7 | |a Magnetschicht |2 swd | |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 830 | 0 | |a Berichte des Forschungszentrums Jülich |v 3832 |w (DE-604)BV004194732 |9 3832 | |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009411876&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
Datensatz im Suchindex
| _version_ | 1805068656514695168 |
|---|---|
| adam_text |
CONTENTS
1
INTRODUCTION
1
2
THE
DENSITY
FUNCTIONAL
THEORY
9
2.1
THE
THEOREM
OF
HOHENBERG
AND
KOHN
.
9
2.2
THE
KOHN-SHAM
EQUATIONS
.
10
2.3
SPIN
DENSITY
FUNCTIONAL
THEORY
.
12
2.4
THE
LOCAL
SPIN
DENSITY
APPROXIMATION
.
13
2.5
DETERMINATION
OF
THE
TOTAL
ENERGY
.
14
2.6
THE
STONER
MODEL
OF
ITINERANT
MAGNETISM
.
15
3
THE
FLAPW
METHOD
19
3.1
THE
FLAPW
METHOD
.
19
3.1.1
THE
APW
METHOD
AND
ITS
PROBLEMS
.
19
3.1.2
THE
CONCEPT
OF
LAPW
.
21
3.1.3
THE
CONCEPT
OF
FLAPW
.
23
3.1.4
THE
GENERALIZED
EIGENVALUE
PROBLEM
.
24
3.1.5
FILM
CALCULATIONS
WITHIN
FLAPW
.
25
3.2
RELATIVITY
IN
VALENCE
ELECTRON
CALCULATIONS
.
27
3.2.1
THE
KOHN-SHAM-DIRAC
EQUATION
.
28
3.2.2
THE
SCALAR
RELATIVISTIC
APPROXIMATION
.
29
3.3
CONSTRUCTION
OF
THE
HAMILTONIAN
MATRIX
.
32
3.3.1
CONTRIBUTION
OF
THE
MUFFIN-TINS
.
33
3.3.2
THE
VACUUM
CONTRIBUTION
.
35
3.3.3
THE
INTERSTITIAL
CONTRIBUTION
.
36
3.3.4
THE
MUFFIN-TIN
A
AND
B-COEFFICIENTS
.
38
3.4
BRILLOUIN
ZONE
INTEGRATION
AND
FERMI
ENERGY
.
42
3.5
REPRESENTATION
OF
THE
DENSITY
AND
THE
POTENTIAL
.
43
3.6
CONSTRUCTION
OF
THE
ELECTRON
DENSITY
.
44
3.6.1
"
Z-LIKE
"
CHARGE
.
45
3.6.2
DETERMINATION
OF
THE
OPTIMAL
ENERGY
PARAMETER
.
46
3.6.3
CONSTRUCTION
OF
THE
ELECTRON
DENSITY
IN
THE
MUFFIN-TINS
.
47
3.6.4
CONSTRUCTION
OF
THE
ELECTRON
DENSITY
IN
THE
INTERSTITIAL
REGION
47
3.6.5
CONSTRUCTION
OF
THE
ELECTRON
DENSITY
IN
THE
VACUUM
REGION
.
48
3.7
CONSTRUCTION
OF
THE
COULOMB
POTENTIAL
.
50
II
CONTENTS
3.7.1
THE
PSEUDOCHARGE
METHOD
.
50
3.7.2
DETERMINATION
OF
THE
INTERSTITIAL
COULOMB
POTENTIAL
IN
BULK
CALCULATIONS
.
52
3.7.3
DETERMINATION
OF
THE
INTERSTITIAL
AND
VACUUM
COULOMB
POTEN
TIAL
IN
FILM
CALCULATIONS
.
52
3.8
COMPUTATION
OF
THE
EXCHANGE
CORRELATION
POTENTIAL
.
54
3.8.1
CALCULATION
OF
E
C
AND
V
C
IN
THE
INTERSTITIAL-REGION
.
54
3.8.2
CALCULATION
OF
E
C
AND
V
C
IN
THE
VACUUM-REGION
.
55
3.8.3
CALCULATION
OF
E
C
AND
V
C
IN
THE
MUFFIN-TIN
SPHERES
.
55
3.9
MINIMIZATION
OF
THE
ENERGY
FUNCTIONAL
.
55
3.9.1
"
SIMPLE
MIXING
"
.
56
3.9.2
THE
NEWTON-RAPHSON
METHOD
.
57
3.9.3
QUASI-NEWTON
METHODS
.
57
4
NON-COLLINEAR
MAGNETISM
59
4.1
CONSTRAINED
MAGNETIC
MOMENTS
.
61
4.2
SPIN-SPIRALS
.
63
4.3
GENERALIZED
BLOCH
THEOREM
.
65
5
IMPLEMENTATION
OF
NON-COLLINEAR
MAGNETISM
INTO
FLAPW
67
5.1
SETUP
OF
THE
HAMILTONIAN
MATRIX
.
69
5.2
CONSTRUCTION
OF
THE
CHARGE
AND
MAGNETIZATION
DENSITY
.
73
5.3
CONSTRUCTION
OF
THE
POTENTIAL
MATRIX
.
74
5.4
CONSTRAINED
LOCAL
MOMENTS
(CLM)
IN
FLAPW
.
77
5.4.1
HAMILTONIAN
SETUP
IN
CONSTRAINED
LOCAL
MOMENT
CALCULATIONS
.
78
5.4.2
TEST
CALCULATIONS
.
80
5.5
SPIN-SPIRALS
IN
FLAPW
.
87
5.5.1
SETUP
OF
THE
HAMILTONIAN
MATRIX
.
89
5.5.2
CONSTRUCTION
OF
THE
CHARGE
AND
MAGNETIZATION
DENSITY
.
90
5.5.3
CONSTRUCTION
OF
THE
POTENTIAL
MATRIX
.
91
5.5.4
TEST
CALCULATIONS
ON
FEE
IRON
.
91
6
MAGNETISM
OF
3D
MONOLAYERS
ON
CU
AND
AG
(111)
95
6.1
UNSUPPORTED
MONOLAYERS:
ROTATION
IN
REAL
SPACE
.
99
6.1.1
COMPUTATIONAL
DETAILS
.
100
6.1.2
RESULTS
FOR
THE
REAL-SPACE
ROTATION
.
101
6.2
MODEL
HAMILTONIANS:
HEISENBERG
MODEL
AND
BEYOND
.
107
6.2.1
THE
HEISENBERG
MODEL
ON
A
BRAVAIS
LATTICE
.
107
6.2.2
THE
HEISENBERG
MODEL
ON
THE
2D
HEXAGONAL
LATTICE
.
109
6.2.3
ENERGETICS
OF
HIGH
SYMMETRY
STATES
ON
THE
TRIANGULAR
LATTICE
WITHIN
THE
HEISENBERG
MODEL
.
113
6.2.4
THE
FOUR-SPIN
AND
THE
BIQUADRATIC
INTERACTION
.
117
6.3
UNSUPPORTED
MONOLAYERS:
SPIN-SPIRALS
AND
THE
3Q-STATE
.
122
6.3.1
COMPUTATIONAL
DETAILS
.
122
CONTENTS
III
6.3.2
RESULTS
FOR
THE
SPIN-SPIRALS
.
123
6.3.3
TESTS
OF
THE
CONVERGENCE
WITH
RESPECT
TO
NUMERICAL
CUTOFFS
.
.
128
6.4
DISCUSSION
OF
THE
RESULTS
FOR
THE
UNSUPPORTED
MONOLAYERS
.
130
6.4.1
ESTIMATE
OF
EXCHANGE
PARAMETERS
.
130
6.4.2
DISCUSSION
AND
CLASSIFICATION
OF
THE
RESULTS
IN
TERMS
OF
THE
EX
CHANGE
PARAMETERS
.
133
6.5
RESULTS
FOR
MONOLAYERS
ON
SUBSTRATE
.
137
6.5.1
STRUCTURAL
OPTIMIZATION
OF
3D-MONOLAYERS
ON
CU(LLL)
AND
AG(LLL)
.
138
6.5.2
RESULTS
FOR
THE
MONOLAYERS
ON
THE
CU(LLL)
AND
AG(LLL)
SUBSTRATEL40
6.5.3
TESTS
OF
THE
CONVERGENCE
WITH
RESPECT
TO
NUMERICAL
CUTOFFS
.
.
145
6.6
CALCULATED
STM
IMAGES
OF
NON-COLLINEAR
MAGNETIC
STATES
.
146
6.6.1
PRINCIPLE
OF
THE
SP-STM
ON
THE
ATOMIC
SCALE
.
147
6.6.2
CALCULATED
SP-STM
IMAGES
OF
CR/AG(LLL)
AND
MN/CU(LLL)
.
151
7
MAGNETISM
AND
ELECTRONIC
STRUCTURE
OF
HEP
GD
AND
THE
GD(0001)
SURFACE
157
7.1
HEP
BULK
GD
.
161
7.1.1
COMPUTATIONAL
DETAILS
.
162
7.1.2
RESULTS
.
162
7.2
RESULTS
FOR
THE
GD(0001)
SURFACE
.
167
7.2.1
SPIN-SPIRALS
AT
THE
GD(0001)
SURFACE
.
173
7.2.2
THE
NEAREST
NEIGHBOR
HEISENBERG
MODEL
FOR
HEP
BULK
AND
THE
HEP
(0001)
SURFACE
.
176
7.2.3
THE
ELECTRONIC
STRUCTURE
OF
THE
GD(0001)
SURFACE
AS
FUNCTION
OF
THE
SPIN-SPIRAL
Q-VECTOR
.
180
8
CONCLUSIONS
AND
OUTLOOK
185
A
SPIN
ROTATIONS
AND
COORDINATE
TRANSFORMATIONS
189
A.L
EULER
ANGLES
.
189
A.
2
COORDINATE
FRAME
TRANSFORMATIONS
.
190
A.
3
SPIN
ROTATION
MATRICES
.
191 |
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| author_facet | Kurz, Philipp |
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| id | DE-604.BV013769742 |
| illustrated | Illustrated |
| indexdate | 2024-07-20T03:53:35Z |
| institution | BVB |
| language | English |
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| physical | IV, 207 S. Ill., graph. Darst. : 30 cm |
| publishDate | 2000 |
| publishDateSearch | 2000 |
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| publisher | Forschungszentrum, Zentralbibliothek |
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| series | Berichte des Forschungszentrums Jülich |
| series2 | Berichte des Forschungszentrums Jülich |
| spelling | Kurz, Philipp Verfasser aut Non-collinear magnetism at surfaces and in ultrathin films Philipp Kurz. [Forschungszentrum Jülich, Institut für Festkörperforschung] Jül 3832 Jülich Forschungszentrum, Zentralbibliothek 2000 IV, 207 S. Ill., graph. Darst. : 30 cm txt rdacontent n rdamedia nc rdacarrier Berichte des Forschungszentrums Jülich 3832 Zugl.: Aachen, Techn. Hochsch., Diss., 2000 Festkörperoberfläche swd Magnetische Eigenschaft swd Magnetschicht swd (DE-588)4113937-9 Hochschulschrift gnd-content Berichte des Forschungszentrums Jülich 3832 (DE-604)BV004194732 3832 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009411876&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Kurz, Philipp Non-collinear magnetism at surfaces and in ultrathin films Berichte des Forschungszentrums Jülich Festkörperoberfläche swd Magnetische Eigenschaft swd Magnetschicht swd |
| subject_GND | (DE-588)4113937-9 |
| title | Non-collinear magnetism at surfaces and in ultrathin films |
| title_alt | Jül 3832 |
| title_auth | Non-collinear magnetism at surfaces and in ultrathin films |
| title_exact_search | Non-collinear magnetism at surfaces and in ultrathin films |
| title_full | Non-collinear magnetism at surfaces and in ultrathin films Philipp Kurz. [Forschungszentrum Jülich, Institut für Festkörperforschung] |
| title_fullStr | Non-collinear magnetism at surfaces and in ultrathin films Philipp Kurz. [Forschungszentrum Jülich, Institut für Festkörperforschung] |
| title_full_unstemmed | Non-collinear magnetism at surfaces and in ultrathin films Philipp Kurz. [Forschungszentrum Jülich, Institut für Festkörperforschung] |
| title_short | Non-collinear magnetism at surfaces and in ultrathin films |
| title_sort | non collinear magnetism at surfaces and in ultrathin films |
| topic | Festkörperoberfläche swd Magnetische Eigenschaft swd Magnetschicht swd |
| topic_facet | Festkörperoberfläche Magnetische Eigenschaft Magnetschicht Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009411876&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV004194732 |
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