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Stefano
Baroni's scientific publications
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Submitted for
publication
- B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli,
and S. Baroni, High pressure lattice
dynamics and thermoelasticity of MgO, submitted to
Phys. Rev. B.
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In press
- R. Gebauer and S. Baroni, Magnons
in real materials from density-functional theory, Phys.
Rev. B (RC), in press.
- N. Vast and S. Baroni, Effects
of isotopic disorder on the Raman spectra of crystals: theory
and ab-initio calculations for diamond and germanium, Phys.
Rev. B, in press.
- R. Gebauer, S. Serra, G. Chiarotti,
S. Scandolo, S. Baroni, and E. Tosatti, Non-collinear
spin polarization from frustrated anti-ferromagnetism: a possible
scenario for molecular oxygen at high pressure, Phys.
Rev. B, 61, 6145 (2000).
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1999
- B.B. Karki, R.M. Wentzcovitch, S. de
Gironcoli, and S. Baroni, Elastic anisotropy
and wave velocity of MgO at lower mantle conditions,
Science,
- A.M. Saitta, S. de Gironcoli, and S.
Baroni, Effects of disorder on the
optical properties of the (Zn,Mg)(S,Se) quaternary alloy,
Appl. Phys. Lett., 75, 2746 (1999).
- R. Lazzari, N. Vast, J.M. Besson, S.
Baroni , and A. Dal Corso, Atomic structure
and vibrational properties of icosahedral B4C
boron carbide, Phys. Rev. Lett. 83, 3230 (1999).
- Janjun Xie, S.P. Chen, J.S. Tse, Stefano
de Gironcoli, and Stefano Baroni, High-pressure
thermal expansion, bulk modulus, and phonon structure of diamond,
Phys. Rev. B 60, 9444 (1999).
- Jianjun Xie, S.P. Chen, Stefano de Gironcoli,
and Stefano Baroni, Thermodynamic
properties and lattice dynamics of silver at high pressure:
a first-principles study, Phil. Mag. B 79,
911 (1999).
- D. Alfè, S. de Gironcoli, and
S. Baroni, The reconstruction of Ni
and Rh (001) surfaces upon Carbon, Nitrogen, or Oxygen adsorption,
Surf. Sci., 437, 18 (1999).
- S. Baroni and S. Moroni, Reptation
quantum Monte Carlo: a method for unbiased ground-state averages
and imaginary-time correlations, Phys. Rev. Lett.
82, 4745 (1999).
- J. Xie, S. de Gironcoli, S. Baroni,
and M. Scheffler, Temperature
dependent surface relaxations of Ag(111) , Phys.
Rev. B, 59, 970 (1999).
- J. Xie, S. de Gironcoli, S. Baroni,
and M. Scheffler, First-principles
calculation of the thermal properties of silver,
Phys. Rev. B 59, 965 (1999).
- S. Baroni and S. Moroni, Reptation
Quantum Monte Carlo: a round-trip tour from classical diffusion
to quantum mechanics, in Quantum Monte Carlo
Methods in Physics and Chemistry, edited by M.P. Nightingale
and C.J. Umrigar. NATO ASI Series, Series C, Mathematical and
Physical Sciences, Vol. 525, (Kluwer Academic Publishers, Boston,
1999), p. 313. http://xxx.lanl.gov/abs/cond-mat/9808213
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1998
- L. De Maria, M. Peressi, and S. Baroni,
Toward a transferable paremetrization for
carbon in a periodic semi-empirical molecular-orbital scheme,
Theor. Chem. Acc., 100, 333 (1998).
- S. Baroni and P. Giannozzi, High
pressure lattice instabilities and structural phase transformations
in solids from ab-initio lattice dynamics, in High pressure
materials research, edited by R.M. Wentzcovitch et al.,
Mat. Res. Soc. Symp. Proc. Vol.499, 233 (1998).
- D. Alfè, S. de Gironcoli, and S.
Baroni, The reconstruction of Rh(001) upon
oxygen adsorption, Surf. Sci., 410, 151 (1998).
- A.M. Saitta, S. de Gironcoli, and S. Baroni,
Structural
and electronic properties of a wide-gap quaternary alloy: (ZnMg)(SSe),
Phys. Rev. Lett., 80, 4939 (1998).
- P. Pavone, S. Baroni, and S. de Gironcoli,
The
$\alpha \leftrightarrow \beta$ phase transition in tin: a theoretical
study based on density-functional perturbation theory,
Phys. Rev. B 57, 10421 (1998).
- A. Ruini, R. Resta, and S. Baroni,
Dynamical charge neutrality at a crystal
surface, Phys. Rev. B, 57, 5742, (1998).
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1997
- A. Ruini, S. Baroni, and R. Resta,
Fermi-level pinning at ideal Al/GaAs contacts,
Phys. Rev. B 56, 14921 (1997).
- D. Alfè and S. Baroni, The
structure and phase stability of CO adsorbates on Rh(110),
Surf. Sci. Lett. 382, L666 (1997).
- A.M. Saitta, D. Alfè, S. de Gironcoli,
and S. Baroni, Phonon
softening and elastic instabilities in the cubic-to-orthorhombic
structural transition of CsH, Phys. Rev. Lett., 78,
4958, (1997).
- J.D. Lorentzen, S. Guha. J. Menéndez,
P. Giannozzi, and S. Baroni, Raman Cross
Section for the pentagonal-pinch mode in Buckminsterfullere C60,
Chem. Phys. Lett. 270, 129 (1997).
- K. Mäder and S. Baroni,
Vibrational broadening of x-ray emission
spectra: a first-principles study on diamond,Phys.
Rev. B, 55, 9649 (1997).
- N. Vast, S. Baroni, G. Zerah, J.M. Besson,
A. Polian, M. Grimsditch, and J.C. Chervin,
Lattice dynamics of icosahedral $\alpha$-boron
under pressure, Phys. Rev. Lett. 78, 693 (1997).
- K. Stokbro and S. Baroni, The
surface chemistry of metal-oxygen interactions: a first-principles
study of O:Rh(110), Surf. Sci. 370, 166 (1997).
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1996
- B. Montanari, M. Peressi, S. Baroni, and
E. Molinari, InAs/GaSb(001) valence-band
offset: independence of interface composition and strain,
Appl. Phys. Lett. 69, 3218 (1996).
- M. Peressi, B. Montanari, S. Baroni, and
E. Molinari, Role of interface composition
and strain on the band offset at lattice-matched semiconductor
heterojunctions: the case of the InAs/GaSb(001) interface,
in Proceedings of the Twenty-Third International Conference on
THE PHYSICS OF SEMICONDUCTORS, edited by M. Scheffler and R. Zimmermann
(World Scientific, Singapore, 1996), p. 943.
- K. Mäder and S. Baroni, Vibrational
effects on core-level spectroscopy from ab-initio lattice dynamics,
in Proceedings of the Twenty-Third International Conference on
THE PHYSICS OF SEMICONDUCTORS, edited by M. Scheffler and R. Zimmermann
(World Scientific, Singapore, 1996), p. 245.
- C. Bungaro, S. de Gironcoli, and S. Baroni,
Theory
of the anomalous Rayleigh dispersion at H/W(110) surfaces,
Phys. Rev. Lett. 77, 2491 (1996).
- A. Filippetti, V. Fiorentini, K. Stokbro,
R. Valente, and S. Baroni, Formation energy,
relaxations, and stress of low index Rh surfaces, in Materials
Theory, Simulations, and Parallel Algorithms, edited by E. Kaxiras
and J. D. Johannopoulos, MRS Proceedings 408, 457 (1996).
- P. Pavone, R. Bauer, K. Karch, O. Sch\"utt,
S. Vent, W. Windl, D. Strauch, S. Baroni, and S. Degironcoli,
Ab Initio phonon alculations in Solids,
in Proceedings of the IVth International Conference on Phonon
Physics: Phonons 95, Sapporo, edited by T. Nakayama, Physica B,
219-220, 439 (1996).
- G. Roma, C.M. Bertoni, and S. Baroni,
The phonon spectra of LiH and LiD from density-functional
perturbation theory, Solid State Commun., 98, 203
(1996).
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1995
- A. Debernardi, S. Baroni, and E. Molinari,
Anharmonic
phonon lifetimes in semiconductors from density-functional perturbation
theory, Phys. Rev. Lett. 75, 1819 (1995).
- M. Buongiorno Nardelli, S. Baroni, and
P. Giannozzi, High-pressure low-simmetry
phases of Cesium Halides, Phys. Rev. B 51, 8060
(1995).
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1994
- A. Debernardi, S. Baroni, and E. Molinari,
Anharmonic decay of phonons in semiconductors
from first-principles calculations, in Proceedings of the
Twenty-second International Conference on The Physics of Semiconductors,
edited by D.J. Lockwood (World Scientific, Singapore, 1994), p.
373.}
- G. Bratina, L. Vanzetti, L. Sorba, G.
Biasol, A. Franciosi, M. Peressi, and S. Baroni, Lack
of band offset transitivity for semiconductor heterojunctions
with polar orientation: ZnSe-Ge (001), Ge-GaAs (001), and ZnSe-GaAs
(001), Phys. Rev. B 50, 11723 (1994).
- A. Debernardi and S. Baroni, Third-Order
Density-functional perturbation theory: a practical implementatio
with applications to anharmonic couplings in Si, Solid
State Commun., 91, 813 (1994).
- N. Marzari, S. de Gironcoli, and S. Baroni,
Structure and phase stability of GaxIn1-xP
alloys from first-principles Monte Carlo simulations, Phys.
Rev. Lett., 72, 4001 (1994).
- P. Giannozzi and S. Baroni, Vibrational
and dielectric properties of C60 from density-functional perturbation
theory, J. Chem. Phys., 100, 8537 (1994).
- S. Guha, J. Menéndez, J. B. Page,
G. B. Adams, G. S. Spencer, J. P. Lehman, P. Giannozzi, and S.
Baroni, Isotopically resolved Raman Spectra
of C60, Phys. Rev. Lett. 72, 3359 (1994).
- P. Pavone and S. Baroni, Dependence
of the crystal lattice constant on isotopic composition: theory
and ab-initio calculations for C, Si, and Ge, Solid State
Commun., 90, 295 (1994).
- M. Peressi and S. Baroni, Bulk
and interfacial strain in Si/Ge heterostructures, Phys.
Rev. B, 49, 7490 (1994).
- A. Dal Corso, S. Baroni, and R. Resta,
Density-functional theory of the dielectric
constant: gradient-corrected calculation for Silicon, Phys.
Rev. B, 49, 5323 (1994).
- R. Nicolini, L. Vanzetti, G. Mula, G.
Bratina, L. Sorba, A. Franciosi, M. Peressi, S. Baroni, R. Resta,
A. Baldereschi, J.E. Angelo, and W.W. Gerberich, Local
interface composition and band discontinuities in heterovalent
heterostructures, Phys. Rev. Lett., XX, 294 (1994).
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1993
- M. Peressi, L. Colombo, A. Baldereschi,
R. Resta, and S. Baroni, Band offsets
engineering at semiconductor heterojunctions, Society
of Photo-Optical Instrumentation Engineeers Proceedings Series
1985, 84 (1993).
- N. Tit, M. Peressi, and S. Baroni, Ab-Initio
calculation of the band offset at strained GaAs/InAs (001) heterojunctions,
Phys. Rev. B (BR) 48, 17607 (1993).
- M. Peressi, L. Colombo, R. Resta, S.
Baroni, and A. Baldereschi, Structural
and electronic properties of strained Si/GaAs heterostructures,
Phys. Rev. B 48, 12047 (1993).
- A. Baldereschi, R. Resta, M. Peressi,
S. Baroni, and K. M\"ader, Engineering
of semiconductor heterostructures by ultrathin control layers,
in Physical Properties of Semiconductor Interfaces at Sub-Nanometer
Scale, edited by H.W.M. Salemink and M.D. Pashley (Kluwer Academic
Publishers, Dordrecht, 1993), p. 89.
- S. Baroni, P. Pavone, P. Giannozzi,
S. de Gironcoli, and E. Molinari, Ab-initio
calculation of phonon spectra in semiconductors: from pure crystals
to alloys and superlattices, in Proceedings of the International
School of Physics Enrico Fermi, Course CXVII, Semiconductor
Superlattices and Interfaces, edited by L. Miglio and A.
Stella (North-Holland, Amsterdam), p. 243.
- A. Baldereschi, M. Peressi, S. Baroni,
and R. Resta, Semiconductor interfaces,
in Proceedings of the International School of Physics Enrico
Fermi, Course CXVII, Semiconductor Superlattices and Interfaces,
edited by L. Miglio and A. Stella (North-Holland, Amsterdam),
p. 59.
- P.L. Silvestrelli, S. Baroni, and R.
Car, Auxiliary-field quantum Monte Carlo
for systems with long-range repulsive interactions, Phys.
Rev. Lett. 71, 1148 (1993).
- W. Windl, P. Pavone, K. Karch, O. Sch\"utt,
D. Strauch, P. Giannozzi, and S. Baroni, Second-order
Raman spectra of diamond from ab-initio phonon calculations,
Phys. Rev. B, 48, 3154 (1993).
- P. Pavone, K. Karch, O. Schütt,
D. Strauch, W. Windl, P. Giannozzi, and S. Baroni, Ab-initio
lattice dynamics of diamond, Phys. Rev. B, 48,
3156 (1993).
- A. Dal Corso, R. Resta, and S. Baroni,
Non linear piezoelectricity in CdTe,
Phys. Rev. B, 47, 16252
(1993).
- A. Dal Corso, S. Baroni, R. Resta, and
S. de Gironcoli, Ab-initio calculation
of phonon dispersions in II-VI semiconductors, Phys.
Rev. B, 47, 3588 (1993).
- G. Scamarcio, M. Haines, G. Abstreiter,
E. Molinari, S. Baroni, A. Fischer, and K. Ploog, Micro-Raman
scattering in ultrathin layer superlattices: evidence of zone-center
anisotropy of optical phonons, Phys. Rev. B, 47,
1483 (1993).
- G. Scamarcio, M. Haines, G. Abstreiter,
E. Molinari, S. Baroni, and K. Ploog, Zone
center anisotropy of optical phonons in ultra-thin layer superlattices
observed by micro-Raman spectroscopy, in Proceedings
of the Twenty-first International Conference on The Physics
of Semiconductors, edited by Ping Jiang and Hou-Zhi Zheng (World
Scientific, Singapore, 1993), p. 863.
- S. Baroni, M. Peressi, R. Resta, and
A. Baldereschi, Theory of band offsets
at semiconductor heterojunctions, in Proceedings
of the Twenty-first International Conference on The Physics
of Semiconductors}, edited by Ping Jiang and Hou-Zhi Zheng (World
Scientific, Singapore, 1993), p. 689.
- S. de Gironcoli and S. Baroni, Effects
of local atomic coordination on the vibrational properties of
SiGe alloys, in Proceedings of the Twenty-first International
Conference on The Physics of Semiconductors, edited by Ping
Jiang and Hou-Zhi Zheng (World Scientific, Singapore, 1993),
p. 109.
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1992
- L. Colombo, R. Resta, and S. Baroni,
Chemistry, interface features and strain:
how do they affect the valence band offset at Si/Ge interfaces?,
in Proceedings of the 12th General Conference
of the Condensed Matter Division of the European Physical Society,
edited by B. Velick\'y, V. Vorl\'\i$\rm\check c$ek, and K. Z\'av$\rm\check
e$ta, Physica Scripta, T45, 181 (1992).
- S. de Gironcoli and S. Baroni, Effects
of disorder on the vibrational properties of SiGe alloys: failure
of mean-field approximations, Phys. Rev. Lett., 69,
1959 (1992).
- G. Biasol, L. Sorba, G. Bratina, R.
Nicolini, A. Franciosi, M. Peressi, S. Baroni, R. Resta, and
A. Baldereschi, Microscopic capacitors
and neutral interfaces in III-V/IV/III-V semiconductor heterostructures,
Phys. Rev. Lett., 69, 1283 (1992).
- M. Buongiorno Nardelli, S. Baroni, and
P. Giannozzi, Phonon softening and high-pressure
low-symmetry phases of cesium iodide, Phys. Rev. Lett.,
69, 1069 (1992).
- S. Baroni, S. de Gironcoli, and P. Giannozzi,
S tructure and thermodynamics of
SixGe1-x Alloys from computational alchemy, in Structural
and Phase Stability of Alloys, edited by J.L. Morán-López,
F. Mejia-Lira, and J.M. Sanchez (Plenum Press, New York, 1992),
p. 133.
- J.T. McKinley, Y. Hwu, G. Margaritondo,
S. Baroni, and R. Resta, Control of Ge
homojunction band offsets via ultrathin Ga-As dipole layers,
Appl. Surf. Sci., 56-58, 762 (1992).
- E. Molinari, S. Baroni, P. Giannozzi,
and S. de Gironcoli, Vibrational properties
of isolated AlAs monolayers embedded in GaAs: a theoretical
study of the effects of disorder, Appl. Surf. Science,
56-58, 617 (1992).
- B. Jusserand, F. Mollot, R. Planel,
E. Molinari, and S. Baroni, Atomic intermixing
in short-period GaAs/AlAs superlattices, Surf. Sci. 267,
171 (1992).
- S. Baroni, E. Molinari, P. Giannozzi,
and S. de Gironcoli, Effects of disorder
on the Raman spectra of GaAs/AlAs superlattices, Phys.
Rev. B, 45, 4280 (1992).
- M. Marsi, S. La Rosa, Y. Hwu, F. Gozzo,
C. Coluzza, A. Baldereschi, G. Margaritondo, J.T. McKinley,
S. Baroni, and R. Resta, Microscopic manipulation
of homojunction band lineups, J. Appl. Phys. 71,
2048 (1992).
- S. Baroni and P. Giannozzi, Towards
very large scale electronic structure calculations, Europhys.
Lett., 17, 547 (1992).
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1991
- J. Grant, J. Men\'endez, A. Pinczuk,
L.N. Pfeiffer, K.W. West, E. Molinari, and S. Baroni,
Cation interdiffusion in GaAs-AlAs
superlattices measured with Raman spectroscopy,Appl.
Phys. Lett., 59, 2859 (1991).
- L. Colombo, R. Resta, and S. Baroni,
Valence-bandoffsets at strained Si/Ge
interfaces, Phys. Rev. B 44, 5572 (1991).
- E. Molinari, S. Baroni, P. Giannozzi,
and S. de Gironcoli, Phonon spectra
of ultrathin GaAs/AlAs superlattices, in Light Scattering
in Semiconductor Structures and Superlattices, edited by D.J.
Lockwood and J.F. Young, NATO ASI ser. B, vol. 273 (Plenum,
New York, 1991), p. 39.
- G. Scamarcio, L. Tapfer, W. König,
A. Fisher, K. Ploog, E. Molinari, S. Baroni, P. Giannozzi,
and S. de Gironcoli, Infrared reflectivity
by TO phonons in (GaAs)m(AlAs)nultrathin superlattices,
Phys. Rev. B (RC) 43, 14754 (1991).
- J. McKinley, Y. Hwu, B.E.C. Koltenbah,
G. Margaritondo, S. Baroni, and R. Resta, Control
of Ge homojunction band offsets via ultrathin GaAs dipole
layers, J. Vac. Sci. Technol. A 9, 917 (1991).
- S. de Gironcoli, P. Giannozzi, and S.
Baroni, Structure and thermodynamics of
SixGe1-x alloys from ab-initio Monte Carlo simulations,
Phys. Rev. Lett. 66, 2116(1991).
- F. Ancilotto, A. Selloni, W. Andreoni,
S. Baroni, R. Car, and M. Parrinello, Surface
phonons and dipole activity of Si (111) 2 x 1 from ab-initio
calculations, Phys. Rev. B 43, 8930 (1991).
- M. Peressi, S. Baroni, R. Resta, and
A. Baldereschi, Tuning band offsets
at semiconductor interfaces by intralayer deposition,
Phys. Rev. B (RC), 43, 7347 (1991).
- P. Giannozzi, S. de Gironcoli, P. Pavone,
and S. Baroni, Ab-initio calculation
of phonon dispersions in semiconductors, Phys. Rev. B
43, 7231 (1991).
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1990
- E. Molinari, S. Baroni, P. Giannozzi,
and S. de Gironcoli, Theory of phonons
in GaAs/AlAs superlattices, in Proceedings of the Twentieth
International Conference on thePhysics of Semiconductors, edited
by E.M. Anastassakis, and J.D. Joannopoulos (World Scientific,
Singapore, 1990), p. 1429.
- S. Baroni, S. de Gironcoli, and P. Giannozzi,
First-principles calculation of the vibrational
properties of GaxAl1-xAs alloys, in Proceedings of the
TwentiethInternational Conference on the Physics of Semiconductors,
edited by E.M. Anastassakis and J.D. Joannopoulos (World Scientific,
Singapore,1990), p. 1739.
- S. de Gironcoli, S. Baroni, and P. Giannozzi,
Anovel approach to the structure and thermodynamics
of semiconductoralloys in Proceedings of the Twentieth
International Conferenceon the Physics of Semiconductors, edited
by E.M. Anastassakis and J.D. Joannopoulos (World Scientific,
Singapore, 1990), p. 877.
- S. de Gironcoli, S. Baroni, and R. Resta,
Piezoelectricity in III-V and II-VI semiconductors:
a systematic ab-initio calculation, Ferroelectrics, 111,
19 (1990).
- S. Baroni, P. Giannozzi, and E. Molinari,
Disordereffects on the phonon spectra
of ultrathin semiconductorsuperlattices: first-principles results,
in: Proceedings of the Third International Conference
on PHONON PHYSICS, Heidelberg, August 1989, edited by
S. Hunkliger, W. Ludwig, and G. Weiss (World Scientific, Singapore,
1990), p. 722.
- R. Resta, L. Colombo, and S. Baroni,
Absolutedeformation potentials in semiconductors,
in Proceedings of the Third International Conference on
PHONON PHYSICS, Heidelberg, August 1989, edited by S. Hunkliger,
W. Ludwig, and G. Weiss (World Scientific, Singapore, 1990),
p. 208.
- S. Baroni, S. de Gironcoli, and P. Giannozzi,
Phonondispersions in GaxAl1-xAs alloys,
Phys. Rev. Lett. 65, 84 (1990).
- R. Resta, L. Colombo, and S. Baroni,
Absolutedeformation potentials in semiconductors,
Phys. Rev. B (RC) 41, 12358 (1990); Erratum, ibid. 43,
14273 (1991).
- M. Peressi, S. Baroni, A. Baldereschi,
and R. Resta, Electronic structure
of InP/Ga0.47In0.53As interfaces, Phys. Rev. B 41,
12106 (1990).
- S. Baroni, P. Giannozzi, and E. Molinari,
Phonon spectra of ultrathin GaAs/AlAs
superlattices: an ab-initio calculation, Phys. Rev. B
(RC) 41, 3870 (1990).
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1989
- M. Peressi, S. Baroni, A. Baldereschi,
and R. Resta, Valence-band offset
at InP/Ga0.47In0.53As lattice-matched heterojunctions,
Helv. Phys. Acta 62, 862 (1989).
- S. Baroni, R. Resta, B. Baldereschi,
and M. Peressi, Can we tune the
band offset at semiconductor heterojunctions? in
Spectroscopy of Semiconductor Microstructures edited byG. Fasol,
A. Fasolino, and P. Lugli, NATO ASI ser. B, no 206 (Plenum,New
York, 1989), p. 251.
- A. Parola, S. Sorella, S. Baroni, R.
Car, M. Parrinello, and E. Tosatti, Recent
numerical results on the two-dimensionalHubbard model,
in Proceedings of the International Conference on Materials
and Mechanisms of High-Temperature Superconductors,Physica
C 162-164, 771 (1989).
- A. Parola, S. Sorella, S. Baroni, M.
Parrinello, and E. Tosatti, Static
properties of the 2D Hubbard model on a 4x4 cluster,
in Proceedings of the Adriatico Research Conference on
Strongly Correlated Electron Systems, edited by E. Tosatti,
and L. Yu, Int. J. Mod. Phys. B 3, 139 (1989).
- R. Resta, A. Baldereschi, and S. Baroni,
Electronicproperties of isovalent and
heterovalent semiconductor interfaces, Journ. de Chimie
Physique 86, 789 (1989).
- R. Resta, S. Baroni, and A. Baldereschi,
Theory ofband offsets at semiconductor
heterojunctions: an ab-initiolinear-response approach,
Superlattices and Microstructures 6, 31 (1989).
- S. Baroni, R. Resta, and A. Baldereschi,
Band offsetsat semiconductor heterojunctions:
bulk or interface effects?, in Band Structure Engineering
in Semiconductor Microstructures, edited by R.A. Abram
and M. Jaros NATO ASI Series ser. B, no 189 (Plenum, NewYork,
1989), p. 51.
- M. Marinelli, T.M. de Pascale, F. Meloni,
G. Mula, M. Serra, and S. Baroni, Theoretical
study of cubicvs. tetragonal structures of defect zincblende
semiconductors: CdIn2Se4, Phys. Rev. B 40, 1725
(1989).
- S. de Gironcoli, S. Baroni, and R. Resta,
Piezoelectric properties of III-V semiconductors
from first-principles linear-response theory, Phys.
Rev. Lett. 62, 2843 (1989).
- S. Sorella, S. Baroni, R. Car, and M.
Parrinello, Anovel technique for the simulation
of interacting fermion systems, Europhys. Lett. 8,
663 (1989).
- I. Stich, R. Car, M. Parrinello, and
S. Baroni, Conjugate gradient minimization
of the energy functional: a new method for electronic structure
calculations, Phys. Rev. B 39, 4997 (1989).
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1988
- S. Baroni, P. Giannozzi, and E. Molinari,
Ab-initiocalculation of phonon spectra
in ultrathin semiconductorsuperlattices, in Proceedings
of the Nineteenth InternationalConference on THE PHYSICS OF
SEMICONDUCTORS, edited by W. Zawadzki (Institute of Physics,
Polish Academy of Sciences, Wroclaw, 1988), p. 795.
- S. Baroni, R. Resta, and A. Baldereschi,
Electronicstructure of polar interfaces
from linear-response theory in Proceedings of the Nineteenth
International Conference on THEPHYSICS OF SEMICONDUCTORS, edited
by W. Zawadzki (Institute of Physics, Polish Academy of Sciences,
Wroclaw, 1988), p. 525.
- S. Sorella, E. Tosatti, S. Baroni, R.
Car, and M. Parrinello, Numerical
simulation of the 1D and 2D Hubbardmodels: Fermi liquid behavior
and its breakdown, in Proceedingsof
the Adriatico Research Conference ''Towards the Theoretical
Understanding of the High-Tc Superconductors'', edited
by S. Lundqvist, E. Tosatti, M. Tosi, and L. Yu, Int. J. Mod.
Phys. B,1, 993 (1988).
- M. Marinelli, S. Baroni, and F. Meloni,
Structuraland electronic properties of
spinel semiconductors: an ab-initio pseudopotential study of
MgIn2S4, Phys. Rev. B, 38, 8258 (1988).
- A. Baldereschi, S. Baroni, and R. Resta,
Bandoffsets in lattice-matched heterojunctions:
a model and first-principles calculations for GaAs/AlAs,
Phys. Rev. Lett. 61, 734 (1988).
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1987
- M. Marinelli, F. Meloni, G. Mula, and
S. Baroni, Ab-initio total-energy approach
to the structural properties of MgIn2S4, in: Proceedings
of the Seventh International Conference on TERNARY AND MULTINARY
COMPOUNDS, edited by S.K. Deb and A. Zunger (MRS, Pittsburgh,
1987), p. 251.
- M. Marinelli, F. Meloni, G. Mula, and
S. Baroni, Structural properties of AIIBIII2CIV4
spinel compounds, in Proceedings of the Eighteenth International
Conference on THE PHYSICS OF SEMICONDUCTORS, edited by O. Enström
(World Scientific, Singapore, 1987), p. 1177.
- S. Baroni, P. Giannozzi, and A. Testa,
Elastic constants of crystals from linear-response
theory, Phys. Rev. Lett. 59, 2662 (1987).
- S. Baroni, P. Giannozzi, and A. Testa,
Green's function approach to linear response
in solids, Phys. Rev. Lett. 58, 1861 (1987).
- S. Baroni and P. Giannozzi, P ressure-induced
structural instability of cesium halides from ab-initio pseudopotential
techniques, Phys. Rev. B 35, 765 (1987).
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<1987
- S. Baroni and R. Resta, Ab-initio
calculation of the macroscopic dielectric constant in silicon,
Phys. Rev. B 33, 7017 (1986).
- S. Baroni and R. Resta, Ab-initio
calculation of the low-frequency raman cross section in silicon,
Phys. Rev. B (RC) 33, 5969 (1986).
- S. Baroni and R. Resta, Ab-initio
calculation of the Raman tensor in silicon, in: Proceedings
of the Second International Conference on PHONON PHYSICS}, edited
by J. Koll\`ar, N. Kro\`o, N. Menhy\`ard, and T. Sikl\`os (World
Scientific, Singapore, 1985), p. 946.
- S. Baroni, G. Pastori Parravicini, and
G. Pezzica, Quasiparticle band structure
of lithium hydride, Phys. Rev. B 32, 4077 (1985).
- S. Baroni and A. Baldereschi, On
the compressed-ion model of cohesion in alkali halides,
J. Phys. Chem. Solids 46, 675 (1985).
- S. Baroni and A. Quattropani, On
the Green's function technique for the study of multiphoton
transitions in atoms, Nuovo Cimento D 5, 89 (1985).
- P. Giannozzi and S. Baroni, Hartree-Fock
energy levels in molecular crystals: solid hydrogen in the cubic
phase, Phys. Rev. B 30, 7187 (1984).
- S. Baroni, Exact-exchange
extension of the local-spin-density approximation in atoms.
II. The iron series, J. Chem. Phys. 80, 5703 (1984).
- S. Baroni, G. Grosso, and G. Pastori
Parravicini, Many-body effects on the
electron states of solid argon, Phys. Rev. B 29,
2891 (1984).
- S. Baroni and E. Tuncel, Exact-exchange
extension of the local-spin-density approximation in atoms:
calculation of total energies and electron affinities,
J. Chem. Phys. 79, 6140 (1983).
- S. Baroni, A. Quattropani, and A. Baldereschi,
Influence of electronic relaxation on
core and valence excited states of alkaline-earth atoms,
Phys. Rev. A 25, 2869 (1982).
- S. Baroni, G. Grosso, and G. Pastori
Parravicini, Energy bands of krypton and
xenon with the GOPW method, Phys. Status Solidi (b) 110,
227 (1982).
- R. Car, E. Tosatti, S. Baroni, and S.
Leelaprute, Dielectric band structure
of crystals: general properties and calculations for silicon,
Phys. Rev. B 24, 985 (1981).
- S. Baroni, G. Grosso, and G. Pastori
Parravicini, Hartree-Fock energy levels
in solids: application to argon, Phys. Rev. B 23,
6441 (1981).
- S. Baroni, A. Quattropani, and A. Baldereschi,
Rydberg series of valence and core excited
inert-gas atoms: effects of electron relaxation, Chem.
Phys. Lett. 79, 509 (1981).
- S. Baroni, G. Grosso and G. Pastori
Parravicini, Energy bands and excitons
in solid neon, Phys. Rev. B 22, 6440 (1980).
- S. Baroni, G. Grosso, L. Martinelli,
and G. Pastori Parravicini, Valence excitons
and inner-shell excitons in gaseous and solid argon,
Phys. Rev. B 20, 1713 (1979).
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