102) ``Original properties of dipole vortices in zero-dimensional
ferroelectrics,'' S. Prosandeev, I. Ponomareva, I. Naumov, I. Kornev, and L. Bellaiche,
J. Phys.: Condens. Matter 20 , 193201 (2008); Invited Topical Review.
101) ``Order parameter in complex dipolar structures: Microscopic
modeling,''
S. Prosandeev and L. Bellaiche, Physical Review B 77,
060101(R) (2008).
100)
``Dependence of polarization on epitaxial strain in ferroelectric
ultrathin films from first principles,''
S. Bin-Omran, I. Ponomareva and L. Bellaiche, Physical Review
B 77, 144105 (2008).
99)
``Control of vortices by homogeneous fields in asymmetric
low-dimensional dipolar systems,''
S. Prosandeev, I. Ponomareva, I. Kornev, and L. Bellaiche,
Physical Review Letters 100, 047201 (2008).
98)
``Terahertz dielectric response of cubic BaTiO3,''
I. Ponomareva, L. Bellaiche, T. Ostapchuk, J. Hlinka and J. Petzelt,
Physical Review B 77, 012102 (2008).
97)
``Thickness dependency of 180° stripe domains in ferroelectric
ultrathin films: a first-principles-based study,'' Bo-Kuai
Lai, Inna Ponomareva, Igor A. Kornev, L. Bellaiche and G. J.
Salamo, Applied Physics
Letters 91, 152909 (2007).
96)
``Dielectric anomalies in ferroelectric
nanostructures,'' I. Ponomareva, L. Bellaiche and R. Resta,
Physical Review Letters 99, 227601 (2007).
95) ``Finite-temperature properties of multiferroic BiFeO3,''
Igor
A. Kornev, S. Lisenkov, R. Haumont, B. Dkhil and L. Bellaiche,
Physical Review Letters 99, 227602 (2007).
94) ``Influence of crystallographic steps on properties of
ferroelectric ultrathin films: an Ab-initio
study,'' S. Prosandeev and L. Bellaiche, Applied Physics Letters 91,
072901 (2007).
93)
``Relation between dielectric responses and polarization's
fluctuations in ferroelectric nanostructures,'' I. Ponomareva, L.
Bellaiche and R. Resta, Physical Review B 76, 235403 (2007).
92)
``Asymmetric screening of the depolarizing field in ferroelectric thin
film,'' S. Prosandeev and L. Bellaiche, Physical Review B 75, 172109 (2007).
91)
``Theoretical phase diagram of ultrathin films of incipient
ferroelectrics,'' A. R. Akbarzadeh, L. Bellaiche, Jorge
Ìniguez, and David Vanderbilt, Applied
Physics Letters 90, 242918 (2007).
90) ``Phase diagrams of BaTiO3/SrTiO3
superlattices from first principles,'' Sergey Lisenkov and L.
Bellaiche, Physical Review B
(Rapid Communications) 76, 020102 (2007).
89)
``Tensors in ferroelectric nanoparticles: First-principles-based
simulations,'' S. Prosandeev, I. Kornev and L. Bellaiche, Physical Review B 76, 012101
(2007).
88)
``Characteristics and signatures of dipole vortices in
ferroelectric nanodots: First-principles-based simulations and
analytical expressions,'' S. Prosandeev and L.
Bellaiche, Physical
Review B 75, 094102 (2007).
87) ``Domain evolution of BaTiO3
ultrathin films under electric field: a first-principles study,''
Bo-Kuai Lai, Inna Ponomareva, Igor A. Kornev, L. Bellaiche and G. J.
Salamo, Physical Review B 75,
085412 (2007).
86) ``Domains in Ferroelectric Nanostructures from First
Principles,'' Igor A. Kornev, B.-K. Lai, I. Naumov, I.
Ponomareva, H. Fu, and Laurent Bellaiche,
Invited Review Chapter in
Handbook of
advanced dielectric piezoelectric and ferroelectric materials:
Synthesis, properties and applications , edited by
Professor Zuo-Guang Ye, Woodhead Publishing Limited
(2008).
85) ``The nature of
ferroelectricity under pressure,'' Igor A. Kornev and L.
Bellaiche, Phase Transitions 80, 385 (2007); Invited Review.
84) ``Effects of Vacancies on Properties
of Relaxor Ferroelectrics:
a First-Principles Study,'' L. Bellaiche, Jorge
Ìniguez, Eric Cockayne and B.P. Burton, Physical
Review B 75,
014111 (2007).
83) ``Phase diagram of Pb(Zr,Ti)O3
solid solutions from first principles,'' Igor A. Kornev, L.
Bellaiche, P.-E. Janolin, B. Dkhil and E. Suard, Physical
Review Letters 97, 157601 (2006).
82) ``Properties of ferroelectric
nanodots embedded in
a polarizable medium: Atomistic simulations,'' S.
Prosandeev, and L. Bellaiche, Physical Review Letters
97, 167601 (2006).
81) ``Influence of the growth direction
on properties
of ferroelectric ultrathin films,'' I. Ponomareva and
L. Bellaiche, Physical Review B 74,
064102 (2006).
80) ``Controlling Toroidal Moment by Means of an Inhomogeneous Static
Field: An Ab Initio Study'', S. Prossandeev, I.
Ponomareva, I. Kornev, I. Naumov, and L. Bellaiche, Physical Review
Letters 96, 237601 (2006).
79) ``Electric-field induced domain
evolution in ferroelectric
ultrathin films ,'' Bo-Kuai Lai, I Ponomareva, I. I. Naumov, Igor A.
Kornev, Huaxiang Fu, L. Bellaiche and G. J.Salamo, Physical
Review Letters 96, 137602 (2006).
78) ``Symmetry breaking at the nanoscale
and diffuse transitions in
ferroelectrics: A comparative study of PbSc1/2Nb1/2O3
and S PbZr0.6Ti0.4O3 '', Jorge Ìniguez
and L. Bellaiche, Physical Review B 73,
144109 (2006).
77) ``Finite-temperature properties of (Ba,Sr)TiO3 systems
from atomistic simulations'', Laura Walizer, Sergey Lisenkov and L.
Bellaiche, Physical Review B 73, 144105 (2006).
76) ``Modelling of nanoscale ferroelectrics from atomistic
simulations'',I. Ponomareva, I. I. Naumov, I. Kornev, Huaxiang Fu and
L. Bellaiche, Current Opinion in Solid State and Materials
Science 9, 114 (2005); Invited Review.
75) ``Polar and chemical order in relation with morphotropic phase
boundariesand relaxor behavior in bulk and nanostructured PSN-PT'',R.
Haumont, J. Carreaud, P. Geimeiner, B. Dkhil, C. Malibert, A.
Al-Barakaty, L. Bellaiche and J.M. Kiat, Phase transition 79,
123 (2006).
74) ``Ferroelectricity of perovskites under pressure'',I. Kornev, P.
Bouvier, P.-E. Janolin, B. Dkhil, J. Kreisel and L. Bellaiche, Physical
Review Letters 95, 196804 (2005).
73) ``Low-dimensional ferroelectrics under different electrical and
mechanical boundary conditions'',I. Ponomareva, I.I. Naumov and L.
Bellaiche, Physical Review B 72, 214118 (2005).
72) ``Study of Potassium-Sodium-Niobate Alloys: A Combined Experimental
and Theoretical Approach'',J. Attia, L. Bellaiche, B. Dkhil, P.
Gemeiner and B. Malic, Journal de Physique IV 128, 55 (2005).
71) ``Properties of GaN/ScN and InN/ScN superlattices from first
principles'',V. Ranjan, S. Bin-Omran, D Sichuga, R. S. Nichols, L.
Bellaiche and A. Alsaad, Physical Review B 72, 085315 (2005).
70) ``Atomistic treatment of depolarizing energy and field in
ferroelectric nanostructures'',I. Ponomareva, I.I. Naumov, I. Kornev,
Huaxiang Fu and L. Bellaiche, Physical Review B 72, 140102(R)
(2005).
69) ``First Principles Study of Size Effect in BaTiO3
Ultrathin Films'',Bo-Kuai Lai, Igor A. Kornev, L. Bellaiche and G. J.
Salamo, Mater. Res. Soc. Symp. Proc. 881E, CC5.10.1-CC5.10.6
(2005).
68) ``A combined theoretical and experimental study of the low
temperature properties of BaZrO3'',A.R. Akbarzadeh, I.
Kornev, C. Malibert, L. Bellaiche and J.M. Kiat, Physical Review B
72, 205104 (2005).
67) ``Properties of Ferroelectric Ultrathin Films From First
Principles'',Igor A. Kornev,Huaxiang Fu and L. Bellaiche, Journal
of Materials Science, 41,137-145 (2006). Invited
review for the Special Issue on Frontiers of Research in
Ferroelectricity.
66) ``Phase Diagrams of Epitaxial BaTiO3 Ultrathin Films
From First Principles'',Bo-Kuai Lai, Igor A. Kornev, L. Bellaiche and
G. J. Salamo, Applied Physics Letters 86, 132904 (2005).
65) ``Properties of Pb(Zr,Ti)O3
ultrathin films under stress-free and open-circuit electrical boundary
conditions'',Emad Almahmoud, Yulia Navtsenya, Igor Kornev, Huaxiang Fu
and L. Bellaiche, Physical Review B (Rapid Communications) 70,
220102 (2004).
64) ``Morphotropic phase boundary of heterovalent perovskite
solidsolutions: Experimental and theoretical investigation of PbSc1/2Nb1/2O3-PbTiO3'',R.
Haumont, A. Al-Barakaty, B. Dkhill, J.M. Kiat and L. Bellaiche, Physical
Review B 71 , 104106 (2005).
63) ``Isostructural phase transitions in GaN/ScN and InN/ScN
superlattices'' V. Ranjan, S. Bin-Omran, L. Bellaiche and A. Alsaad, Physical
Review B 71 , 195302 (2005).
62) ``Unusual phase transitions in ferroelectric nanodisks and
nanorods'', Ivan I. Naumov, L. Bellaiche, and Huaxiang Fu, Nature
(London) 432, 737 (2004).
61) ``Ultrathin films of ferroelectric solid solutions under residual
depolarizing field,'',I. Kornev, H. Fu and L. Bellaiche, Physical
Review Letters 93, 196104 (2004).
60)``Atomistic simulations of the incipient ferroelectric KTaO3'',A.R.
Akbarzadeh, L. Bellaiche, Kevin Leung, Jorge Íñiguez and David
Vanderbilt, Physical Review B 70 , 054103 (2004).
59)``High pressure phases in highly piezoelectric PbZr0.52Ti0.48O3'',A.
Sani, B. Noheda, I. A. Kornev, L. Bellaiche, P. Bouvier and J. Kreisel,
Physical Review B (Rapid Communications) 69 , 020105
(2004).
58)``Ferroelectricity in barium titanate quantum dots and wires'',H. Fu
and L. Bellaiche, Physical Review Letters 91, 257601 (2003).
57)``Effects of atomic short-range order on the properties of
perovskite alloys in their morphotropic phase boundary'',A.M. George,
J. Ìniguez and L. Bellaiche, Physical Review Letters 91,
045504 (2003).
56) "First-principles determination of electromechanical responsesof
solids under finite electric fields",H. Fu and L. Bellaiche, Physical
Review Letters 91, 057601 (2003).
55)``Off-center atomic displacements in BaTiO3 quantum
dots,'',H. Fu and L. Bellaiche, Proceedings of the 2003 Conference
on FundamentalPhysics of Ferroelectrics, D. Singh and P.K. Davies,
ed. (AIP, Woodbury,New York, 2003), ed. (AIP, Woodbury, New York,
2003), p. 139
54) ``Unusual thermodynamic properties and non-ergodicity
inferroelectric superlattices'', I. Kornev and L. Bellaiche, Physical
Review Letters 91, 116103 (2003).
53)``Strained hexagonal ScN: A material with unusual structural and
opticalproperties'',V. Ranjan, L. Bellaiche and E.J. Walter, Physical
Review Letters,90 , 257602 (2003).
52)``First-principles study of (BiScO3)1-x-(PbTiO3)x
piezoelectricalloys'',J. Ìniguez, D. Vanderbilt and L. Bellaiche, Physical
Review B, 67 , 224107 (2003).
51)``Cationic competition induces monoclinic phase in high
piezoelectric PSN-PT compounds'',R. Haumont, B. Dkhill, J.M. Kiat, A.
Al-Barakaty and L. Bellaiche, Physical Review B 68, 014114
(2003).
50) ``Properties of hexagonal ScN versus wurtzite GaN and InN'', N.
Farrer and L. Bellaiche, Physical Review B (Rapid
Communications) 66 , 201203 (2002).
49) ``Electronic and magnetic properties of MnN versus MnAs'', A.
Janotti, S.-H. Wei and L. Bellaiche, Applied Physics Letters
82, 766 (2002).
48) ``Global and secondary ferroelectric minima in ordered Pb(Sc0.25Nb0.25Ti0.5)O3
alloys'', A. Al-Barakaty and L. Bellaiche, Applied Physics
Letters 81, 2442 (2002).
47)
``Planar defects and incommensurate phases in highly ordered perovskite
solid solutions,'' Igor A. Kornev and L. Bellaiche, Physical
Review Letters 89 , 115502 (2002).
46) ``Properties of vacancy-rich ordered
(A,[ ])Nb2O6 perovskites'', H. Crogman and L.
Bellaiche, Physical Review B (Rapid Communications) 66,
220103 (2002).
45)
``Effects of antiphase boundaries on the structural properties of
highly ordered perovskite solid solutions,'' Igor A. Kornev and L.
Bellaiche, Proceedings of the 2002 Conference on Fundamental
Physics of Ferroelectrics, R.E. Cohen, ed. (AIP, Woodbury, New
York, 2002), p. 123
44) ``Piezoelectricity of ferroelectric
perovskites from first-principles,'' L. Bellaiche, Current Opinion in Solid State and
Materials Science 6 , 19 (2002); Invited Review.
43) ``Pseudopotential Theory of dilute
III-V Nitrides,'' P.R.C. Kent, L. Bellaiche and Alex Zunger, Invited
Review, Semiconductor Science and Technology, 17 ,
851 (2002).
42) ``Piezoelectric Coefficients of Complex
Semiconductor Alloysfrom First-Principles: The Case of Ga1-xInx,''
A. Al-Yacoub, L. Bellaiche and S. -H. Wei, Physical Review
Letters 89, 057601 (2002).
41)
``Successes and Predictions of A Pseudopotential Approach in
Anion-Mixed Nitrides,'' L. Bellaiche, A. Al-Yacoub, N.A. Modine and
E.D. Jones, in Progress in Semiconductor Materials for
Optoelectronic Applications, editors: E.D. Jones, M.O. Manasreh, K.D.
Choquette, D. Friedman, and D.K. Johnstone, Mater. Res. Soc. Proc.
, 692 (Materials Research Society Pittsburgh,PA, 2002) pp. 9-20.
40)
``Optical phonons associated with the low-temperature ferroelectric
properties of perovskite solid solutions,'' A.M. George, J.
Íñiguez and L. Bellaiche, Physical Review B (Rapid Communications)
65 , 180301 (2002).
39) ``Piezoelectricity of ordered (Ga0.5In0.5)N
alloys,'' A. Al-Yacoub and L. Bellaiche, Applied Physics Letters 79,
2166 (2001).
38) ``Electric-field induced polarization
paths in Pb(Zr1-xTix)O3alloys,'' L.
Bellaiche, A. Garcia and D. Vanderbilt, Physical Review B (Rapid
Communications) 64, 060103 (2001).
37)
``Anomalous properties in ferroelectrics induced by atomic ordering,''
A.M. George, J. Íñiguez and L. Bellaiche, Nature, 413,
54 - 57 (2001).
36) ``Ab-initio design of perovskite alloys
with prefixed properties: The case of Pb(Sc0.5Nb0.5)O3,''
J. Íñiguez and L. Bellaiche, Physical Review Letters 87,
095503 (2001).
35) ``Temperature-dependent phase behavior
of PSN from first principles,'' E. Cockayne, B, Burton and L.
Bellaiche, Fundamental Physics of Ferroelectrics 2001: Williamsburg
Ferroelectric Workshop, H. Krakauer, ed., (AIP, Melville, New York,
2001), p 191.
34) ``Structural properties of sinusoidally
modulated Pb(Sc,Nb)O3 alloys at finite temperature,'' A.M.
George and L. Bellaiche, Fundamental Physics of Ferroelectrics
2001: Williamsburg Ferroelectric Workshop, H. Krakauer, ed., (AIP,
Melville, New York, 2001), p 62.
33) ``Low-temperature properties of Pb(Zr1-xTix)O3
solid solutions near the morphotropic phase boundary,'' L. Bellaiche,
A. Garcia and D. Vanderbilt, Ferroelectrics 266 , 41-56
(2002).
32) ``Composition modulation away from the
total polar direction in Pb(Sc,Nb)O3 alloys,'' A.M. George
and L. Bellaiche, Physical Review B (Rapid Communications) 64,
060102 (2001).
31)``Unusual evolution of the lowest
unoccupied state in Ga(As0.5-yP0.5-yN2y),''
L. Bellaiche, N.A. Modine and E.D. Jones, Physical Review B 62,
15311 (2000).
30) ``Finite-temperature properties of
disordered and ordered Pb(Sc0.5Nb0.5)O3
alloys,'' R. Hemphill, L. Bellaiche, A. Garcia and D. Vanderbilt, Applied
Physics Letters 77, 3642 (2000).
29) ``Quantum mechanical effects in
(Ga,In)(As,N) alloys,'' A. Al-Yacoub and L. Bellaiche, Physical
Review B 62, 10847 (2000).
28) ``Comparison of Electromechanical
properties of BaTiO3 between LAPW and a model Hamiltonian,''
S. Stolbov, H. Fu, R.E. Cohen, L. Bellaiche and D. Vanderbilt, Proceedings
of the 2000 Aspen Winter Conference on Fundamental Physics of
Ferroelectrics, R.E. Cohen, ed. (AIP, Woodbury, New York, 2000), p
151.
27)
``Finite-temperature investigation of ferroelectric solid solutions
from first-principles: Application to the structural properties of Pb(Zr1-xTix)O3
alloys,'' L. Bellaiche, A. Garcia and D. Vanderbilt, Proceedings of
the 2000 Aspen Winter Conference on Fundamental Physics of
Ferroelectrics, R.E. Cohen, ed. (AIP, Woodbury, New York, 2000), p.
79.
26) ``Finite-temperature properties of Pb(Zr1-xTix)O3
alloys from first-principles,'' L. Bellaiche, A. Garcia and D.
Vanderbilt, Physical Review Letters 84, 5427 (2000).
25)
``A microscopic view of a two-dimensional lattice-gas ising system
within the grand canonical ensemble,'' V. LaBella, D.W. Bullock, M.
Anser, Z. Ding, C. Emery, L. Bellaiche andP.M. Thibado,Physical
Review Letters 84, 4152 (2000).
24)
``The virtual crystal approximation revisited: Applicationto dielectric
and piezoelectric properties of perovskites,'' L. Bellaiche and D.
Vanderbilt, Physical Review B 61, 7877 (2000).
23) ``Band gaps of lattice-matched
(Ga,In)(As,N) alloys,'' L. Bellaiche, Applied Physics Letters 75,
2578 (1999).
22) ``Intrinsic piezoelectric coefficients
of perovskite alloys: PZT vs PMN-PT,'' L. Bellaiche and D. Vanderbilt, Physical
Review Letters 83, 1347 (1999).
21)
``Resonant hole localization and anomalous optical bowing in InGaN
alloys,'' L. Bellaiche, T. Mattila, L.W. Wang, S.-H. Wei and A. Zunger,
AppliedPhysics Letters 74, 1842 (1999).
20)``Heterovalent and A-atom effects in A(B¢B¢¢)O3
perovskite alloys ,'' L. Bellaiche, J. Padilla and D. Vanderbilt, Physical
Review B 59, 1834 (1999).
19) ``Electrostatic model of atomic
ordering in complex perovskite alloys,'' L. Bellaiche, and D.
Vanderbilt, Physical Review Letters 81, 1318 (1998).
18) ``Ferroelectric effects in PZT,'' L.
Bellaiche, J. Padilla and D. Vanderbilt, First-Principles
Calculations for Ferroelectrics: Fifth Williamsburg Workshop, R.E.
Cohen, ed. (AIP, Woodbury, New York, 1998), p. 11.
17)
``Role of Electronic Correlation on the Equation of State of Lithium
Hydrides,'' L. Bellaiche, J.M. Besson, K.Kunc and B. Levy, Physical
Review Letters 80, 5576 (1998).
16) ``Majority Representation of Alloy
Electronic States,'' L.W. Wang, L. Bellaiche, S.H. Wei and A. Zunger, Physical
Review Letters 80, 4725 (1998).
15)
``Electronic structure induced by composition modulation in GaInAs
alloys,'' T. Mattila, L. Bellaiche, L.W. Wang and A. Zunger, Applied
Physics Letters 72, 2144 (1998).
14) ``Effect of atomic short range order on
the electronic properties of GaAsN, GaInN and GaInAs alloys,''
L. Bellaiche and A. Zunger, Physical Review B 57, 4425 (1998).
13) ``All-electron calculations with plane
waves in solid lithium hydrides,'' L. Bellaiche and K. Kunc, Internal
Journal of Quantum Chemistry 61, 647 (1997).
12) ``Core effects in lithium hydride,'' L.
Bellaiche and K. Kunc, Physical Review B 55, 5006 (1997).
11) ``Band gaps of GaPN and GaAsN alloys,''
L. Bellaiche, S.-H. Wei and A. Zunger, Applied Physics Letters 70,3558
(1997).
10)
``Composition-dependence of interband transition intensities in GaPN,
GaAsN and GaPAs alloys,'' L. Bellaiche, S.-H. Wei and A. Zunger, Physical
Review B 56, 10233 (1997).
9)
``Bond length distribution in tetrahedral vs octahedral semiconductor
alloys: the case of GaInN,'' L. Bellaiche, S.-H. Wei and A. Zunger, Physical
Review B 56, 13872 (1997).
8) ``Local aspects of the As-stabilized 2x3
reconstructed (001) surface of strained InxGa1-xAs
alloys: a first-principles study,'' L. Bellaiche, K. Kunc, M.
Sauvage-Simkin, Y. Garreau and R. Pinchaux, Physical Review B 53,
7417 (1996).
7)
``Calculations of the SCF electronic wave function of crystals using
Wannier-type functions: the case of LiH,'' L. Bellaiche and B. Levy, Physical
Review B 54, 1575 (1996).
6) ``Isostructural phase transition in InN
wurtzite,'' L. Bellaiche, K. Kunc and J.M. Besson, Physical Review
B 54, 8945 (1996).
5) ``Localization and percolation in
semiconductor alloys,''L. Bellaiche, S.-H. Wei and A. Zunger, Physical
Review B 54, 17568 (1996).
4)
``Second-order pretransitional effects in the high pressure phase
transition of indium nitride,'' J.M. Besson, L. Bellaiche and K. Kunc, Physica
Status Solidi (b) 198, 469 (1996).
3) ``Band gap variation at the
isostructural phase transitionof the wurtzite InN,'' L. Bellaiche, K.
Kunc and J.M. Besson, MRS Internet Journal Nitride Semiconductor
Research 1, 114 (1996).
2)
``Experimental investigation of X-ray resonant Compton profile in
beryllium single-crystal,'' L Bellaiche, Y. Garreau, and G. Lopias, Solid
State Communications 94, 623 (1995).
1) ``Investigation of electronic
distribution in hexagonal BN by
Compton scattering,'' G. Lopias, R. Wentzcovitch, L. Bellaiche, J.
Moscovici and S, Rabii, Physical Review B 49, 13342 (1994).