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Search: subject:"density functional theory"
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gradient and other corrections
32
local density approximation
32
71.15.Mb Density functional theory
31
Density functional theory
11
71.20.Nr Semiconductor compounds
5
62.20.Dc Elasticity
4
density functional theory
4
elastic constants
4
71.15.Nc Total energy and cohesive energy calculations
3
71.20.-b Electron density of states and band structure of crystalline solids
3
74.62.Fj Pressure effects
3
31.15.Ew Density-functional theory
2
61.72.Ji Point defects (vacancies
2
62.20.de Elastic moduli
2
71.15.-m Methods of electronic structure calculations
2
71.15.Dx Computational methodology (Brillouin zone sampling
2
71.20.Lp Intermetallic compounds
2
71.27.+a Strongly correlated electron systems
2
74.25.Jb Electronic structure
2
74.72.Bk Y-based cuprates
2
78.20.Ci Optical constants
2
Mo
2
Mode coupling theory
2
band structure
2
etc.)
2
heavy fermions
2
iterative diagonalization
2
pseudopotential construction)
2
work function
2
31.15.Ar Ab-initio calculations
1
31.15.E- Density-functional theory
1
31.15.xv Molecular dynamics and other numerical methods
1
33.20.Fb Raman and Rayleigh spectra (including optical scattering)
1
33.25.+k Nuclear resonance and relaxation
1
4-ethylbenzenethiol
1
4-methylbenzenethiol
1
61.46.+w
1
61.46.-w Structure of nanoscale materials
1
61.50.Ah Theory of crystal structure
1
61.50.Ks Crystallographic aspects of phase transformations
1
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59
English
1
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Bouhemadou, A.
3
Khenata, R.
3
Ahmad, A.
2
Alsaad, A.
2
Bouarissa, N.
2
Haddadi, K.
2
NIE, J. L.
2
XIAO, H. Y.
2
ZHOU, Y. G.
2
ZU, X. T.
2
Zhou, Ling
2
Abedinpour, S. H.
1
Akbarzadeh, H.
1
Akhavan, M.
1
Al-Douri, Y.
1
Arıkan, N.
1
Azevedo, S.
1
BORSTEL, G.
1
Baaziz, H.
1
Barbarella, G.
1
Bellucci, S.
1
Berthier, C.
1
Biberacher, W.
1
Bischoff, F. A.
1
Bolesta, I.
1
Bouachrine, Mohammed
1
Büttner, J. M.
1
CORTIE, M. B.
1
Castilho, C. M.C. de
1
Charifi, Z.
1
Chaudhari, Ajay
1
Chegaar, M.
1
Chen, Ying
1
Chtita, Samir
1
Cingolani, R.
1
Das, Shankar P.
1
Della Sala, F.
1
Ding, Y. Q.
1
Dorado, B.
1
Du, Y. A.
1
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The European Physical Journal B - Condensed Matter and Complex Systems
36
Physica A: Statistical Mechanics and its Applications
11
Surface Review and Letters (SRL)
10
Energy
2
International Journal of Quantitative Structure-Property Relationships (IJQSPR)
1
Source
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RePEc
59
Other ZBW resources
1
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11
A practical first-principles band-theory approach to the study of correlated materials
Filippetti, A.
;
Fiorentini, V.
- In:
The European Physical Journal B - Condensed Matter and …
71
(
2009
)
2
,
pp. 139-183
Persistent link: https://www.econbiz.de/10009280089
Saved in:
12
GGA+U study of the incorporation of iodine in uranium dioxide
Dorado, B.
;
Freyss, M.
;
Martin, G.
- In:
The European Physical Journal B - Condensed Matter and …
69
(
2009
)
2
,
pp. 203-209
Persistent link: https://www.econbiz.de/10009280375
Saved in:
13
Electronic structure of defects in a boron nitride monolayer
Azevedo, S.
;
Kaschny, J. R.
;
Castilho, C. M.C. de
; …
- In:
The European Physical Journal B - Condensed Matter and …
67
(
2009
)
4
,
pp. 507-512
Persistent link: https://www.econbiz.de/10009280425
Saved in:
14
Structural, elastic, electronic, optical and thermal properties of c-SiGe<Subscript>2</Subscript>N<Subscript>4</Subscript>
Bouhemadou, A.
;
Al-Douri, Y.
;
Khenata, R.
;
Haddadi, K.
- In:
The European Physical Journal B - Condensed Matter and …
71
(
2009
)
2
,
pp. 185-194
Persistent link: https://www.econbiz.de/10009280435
Saved in:
15
Organic superconductors revisited
Rohr, C.
;
Büttner, J. M.
;
Palitschka, F. A.
;
Kushch, N. D.
- In:
The European Physical Journal B - Condensed Matter and …
69
(
2009
)
2
,
pp. 167-171
Persistent link: https://www.econbiz.de/10009280593
Saved in:
16
Ab initio study on elastic and thermodynamical properties of Ti<Subscript>1-x</Subscript>Zr<Subscript>x</Subscript>C
Ramasubramanian, S.
;
Rajagoplan, M.
;
Thangavel, R.
; …
- In:
The European Physical Journal B - Condensed Matter and …
69
(
2009
)
2
,
pp. 265-268
Persistent link: https://www.econbiz.de/10009281163
Saved in:
17
Far IR spectra of Ag<Subscript>2</Subscript>CdI<Subscript>4</Subscript> at temperature range 10–420 K: complementary experimental and first-principle theoretical study
Karbovnyk, I.
;
Piskunov, S.
;
Bolesta, I.
;
Bellucci, S.
; …
- In:
The European Physical Journal B - Condensed Matter and …
70
(
2009
)
4
,
pp. 443-447
Persistent link: https://www.econbiz.de/10009281568
Saved in:
18
Ab initio study of structural, electronic, and elastic properties of M<Subscript>2</Subscript>SbP (M = Ti, Zr, and Hf)
Medkour, Y.
;
Roumili, A.
;
Maouche, D.
;
Louail, L.
; …
- In:
The European Physical Journal B - Condensed Matter and …
68
(
2009
)
2
,
pp. 193-196
Persistent link: https://www.econbiz.de/10009282140
Saved in:
19
First-principle calculations of structural and electronic properties of rutile-phase dioxides (MO<Subscript>2</Subscript>), M=Ti, V, Ru, Ir and Sn
Hamad, B. A.
- In:
The European Physical Journal B - Condensed Matter and …
70
(
2009
)
2
,
pp. 163-169
Persistent link: https://www.econbiz.de/10009282900
Saved in:
20
CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)–(1 × 1) SURFACE BY FIRST PRINCIPLES
GUO, J. X.
;
GUAN, L.
;
GENG, B.
;
LI, Q.
;
ZHAO, Q. X.
; …
- In:
Surface Review and Letters (SRL)
16
(
2009
)
06
,
pp. 905-908
Diffusion of H atom in the Ti(0001) outer-layer and inter-layer surface is studied using
density
functional
theory
…
Persistent link: https://www.econbiz.de/10008463992
Saved in:
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