-
Ultrahigh-Efficiency Superior Energy Storage in Lead-Free Films with a Simple Composition
T. Li, S. Deng, R. Zhu, J. Yang, S. Xu, Y. Dong, H. Liu, C. Huo, P. Gao,
Z. Luo, O. Diéguez, H. Huang, S. Liu, L.-Q. Chen, H. Qi, and
J. Chen
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
146, 1926 (2024)
-
Mean inner potential of elemental crystals from density-functional theory
calculations: Efficient computation and trends
A. Auslender, N. Pandey, A. Kohn, and O. Diéguez
ULTRAMICROSCOPY
255, 113862 (2024)
-
High-temperature ferroic glassy states in SrTiO3-based perovskite,
T. Li, S. Deng, T. Zhu, Y. Chen, H. Wang, J. Wang, E.-J. Guo,
O. Diéguez, and J. Chen,
PHYSICAL REVIEW
LETTERS 131, 246801 (2023)
-
Unidirectional rotation of micromotors on water powered by pH-controlled
disassembly of chiral molecular crystals
I. Carmeli, C.M. Bounioux, P. Mickel, M.B. Richardson, Y. Templeman,
J.M.P. Scofield, G.G. Qiao, B.A. Rosen, Y. Yusupov, L. Meshi, N.H. Voelcker,
O. Diéguez, T. Miloh, P. Král, H. Cohen, and S.E. Richter
NATURE COMMUNICATIONS
14, 2869 (2023)
-
The Mean Inner Potential of Hematite α-Fe2O3 Across the Morin Transition
A. Auslender, A. Basha, D.A. Grave, A. Rothschild, O. Diéguez, and
A. Kohn
MICROSCOPY AND MICROANALYSIS
29, 919 (2023)
-
Ferroelectricity in layered bismuth oxide down to 1 nanometer
Q. Yang, J. Hu, Y.-W. Fang, Y. Jia, R. Yang, S. Deng, Y. Lu,
O. Diéguez,
L. Fan, D. Zheng, X. Zhang, Y. Dong, Z. Luo, Z. Wang,
H. Wang, M. Sui, X. Xing, J. Chen, J. Tian, and L. Zhang,
SCIENCE 379, 1218 (2023)
-
Tungsten Oxide Mediated Quasi-van der Waals Epitaxy of WS2 on
Sapphire
A. Cohen, P.K. Mohapatra, S. Hettler, A. Patsha, K.V.L.V. Narayanachari,
P. Shekhter, J. Cavin, J.M. Rondinelli, M. Bedzyk,
O. Diéguez, R. Arenal, and A. Ismach
ACS NANO 17, 5399 (2023)
-
Carbon Dioxide Reduction on Transition Metal Dichalcogenides with Ni
and Cu Edge Doping: A Density-Functional Theory Study
R. Kruchinin and O. Diéguez
CHEM PHYS CHEM 24, e202200765 (2023)
-
Improved multiferroic in EuTiO3 films by interphase strain
engineering
Y. Fan, S. Deng, T. Li, Q. Zhang, S. Xu, H. Li, C. Huo, J. Wang, L. Gu,
K. Jin, O. Diéguez, E.-J. Guo, and J. Chen
CHINESE CHEMICAL LETTERS 34, 107796 (2023)
-
Ferroelectric domains in multiferroic BiFeO3 films under epitaxial
strains
W. Ren, Y. Yang, O. Diéguez, J. Iñiguez, N. Choudhury, and L. Bellaiche
PHYSICAL REVIEW LETTERS 110, 187601 (2013)
-
Domain walls in a perovskite oxide with two primary structural
order parameters: first-principles study of BiFeO3
O. Diéguez, P. Aguado-Puente, J. Junquera, and J. Íñiguez
PHYSICAL REVIEW B 87, 024102 (2013)
-
ERRATUM:
Domain walls in a perovskite oxide with two primary structural
order parameters: first-principles study of BiFeO3
(vol 87, 024102, 2013)
O. Diéguez, P. Aguado-Puente, J. Junquera, and J. Íñiguez
PHYSICAL REVIEW B 89, 059901 (2014)
-
Strain engineering magnetic frustration in perovskite oxides
C. Escorihuela-Sayalero, O. Diéguez and J. Iñiguez
PHYSICAL REVIEW LETTERS 109, 247202 (2012)
-
First-principles investigation of the structural phases and enhanced
response properties of the BiFeO3-LaFeO3 multiferroic
solid solution
O.E. González-Vázquez, J.C. Wojdeł, O. Diéguez, and J. Íñiguez
PHYSICAL REVIEW B 85, 064119 (2012)
-
Multiferroic Phase Transition near Room Temperature in
BiFeO3 Films
I.C. Infante, J. Juraszek, S. Fusil, B. Dupé, P. Gemeiner, O. Diéguez,
F. Pailloux, S. Jouen, E. Jacquet, G. Geneste, J. Pacaud, J. Íñiguez,
L. Bellaiche, A. Barthélémy, B. Dkhil, and M. Bibes
PHYSICAL REVIEW LETTERS 107, 237601 (2011)
-
First-Principles Investigation of Morphotropic Transitions and
Phase-Change Functional Responses in BiFeO3-BiCoO3
Multiferroic Solid Solutions
O. Diéguez and J. Íñiguez
PHYSICAL REVIEW LETTERS 107, 057601 (2011)
-
First-principles predictions of low-energy phases of multiferroic
BiFeO3
O. Diéguez, O.E. González-Vázquez, J.C. Wojdeł, and J. Íñiguez
PHYSICAL REVIEW B 83, 094105 (2011)
-
First-principles characterization of the structure and electronic
structure of α-S and Rh-S chalcogenides
O. Diéguez and N. Marzari
PHYSICAL REVIEW B 80, 214115 (2009)
-
First-principles modeling of strain in perovskite ferroelectric
thin films
O. Diéguez, and D. Vanderbilt
PHASE TRANSITIONS 81, 607 (2008)
-
The SIESTA method; developments and applicability
E. Artacho, E. Anglada, O. Diéguez, J.D. Gale, A. Garcia, J. Junquera,
R.M. Martin, P. Ordejon, J.M. Pruneda, D. Sánchez-Portal, and J.M. Soler
JOURNAL OF PHYSICS-CONDENSED MATTER 20, 064208 (2008)
-
Theoretical study of ferroelectric potassium nitrate
O. Diéguez and D. Vanderbilt
PHYSICAL REVIEW B 76, 134101 (2007)
-
Morphology and magnetism of Fe monolayers and small Fen
clusters(n=2--19) supported on the Ni(111) surface
R.C. Longo, E. Martinez, O. Diéguez, A. Vega, and L.J. Gallego
NANOTECHNOLOGY 18, 055701 (2007)
-
Wannier-based definition of layer polarizations in perovskite
superlattices
X. Wu, O. Diéguez, K.M. Rabe, and D. Vanderbilt
PHYSICAL REVIEW LETTERS 97, 107602 (2006)
-
First-principles calculations for insulators at constant polarization
O. Diéguez and D. Vanderbilt
PHYSICAL REVIEW LETTERS 96, 056401 (2006)
-
The structure of an Fe monolayer on the Ni(111) surface. A
density-functional study using the generalized gradient approximation
O. Diéguez, R.C. Longo, A. Vega, and L.J. Gallego
SOLID STATE COMMUNICATIONS 137, 129 (2006)
-
First-principles study of epitaxial strain in perovskites
O. Diéguez, K.M. Rabe, and D. Vanderbilt
PHYSICAL REVIEW B 72, 144101 (2005)
-
Ab initio study of the phase diagram of epitaxial BaTiO3
O. Diéguez, S. Tinte, A. Antons, C. Bungaro, J.B. Neaton, K.M. Rabe,
and D. Vanderbilt
PHYSICAL REVIEW B 69, 212101 (2004)
-
ERRATUM:
Ab initio study of the phase diagram of epitaxial BaTiO3
(vol 69, art no212101, 2004)
O. Diéguez, S. Tinte, A. Antons, C. Bungaro, J.B. Neaton, K.M. Rabe,
and D. Vanderbilt
PHYSICAL REVIEW B 70, 069903 (2004)
-
Comparison of variational real-space representations of the kinetic
energy operator
C.-K. Skylaris, O. Diéguez, P.D. Haynes, and M.C. Payne
PHYSICAL REVIEW B 66, 073103 (2002)
-
Nonorthogonal generalized Wannier function pseudopotential plane-wave
method
C.-K. Skylaris, A.A. Mostofi, P.D. Haynes, O. Diéguez, and M.C. Payne
PHYSICAL REVIEW B 66, 035119 (2002)
-
A density-functional study of the structures and electronic properties
of C59Ni and C60Ni clusters
M.M.G. Alemany, O. Diéguez, C. Rey, and L.J. Gallego
JOURNAL OF CHEMICAL PHYSICS 114, 9371 (2001)
-
Density-functional calculations of the structures, binding energies,
and magnetic moments of Fe clusters with 2 to 17 atoms
O. Diéguez, M.M.G. Alemany, C. Rey, P. Ordejon, and L.J. Gallego
PHYSICAL REVIEW B 63, 205407 (2001)
-
Ab initio density-functional calculations of the geometries, electronic
structures, and magnetic moments of Ni-C clusters
C. Rey, M.M.G. Alemany, O. Diéguez, and L.J. Gallego
PHYSICAL REVIEW B 62, 12640 (2000)
-
A computer simulation study of the static structure and dynamic
properties of liquid C-60 using Girifalco's potential
M.M.G. Alemany, C. Rey, O. Diéguez, and L.J. Gallego
JOURNAL OF CHEMICAL PHYSICS 112, 10711 (2000)
-
A computer simulation study of the ground-state configurations of Fe and
Fe-Al clusters
O. Diéguez, R.C. Longo, C. Rey, and L.J. Gallego
EUROPEAN PHYSICAL JOURNAL D 7, 573 (1999)
-
Embedded atom model calculations of the structures of small Ni clusters
and of a full Ni monolayer on the (001) surface of Al
R.C. Longo, O. Diéguez, C. Rey, and L.J. Gallego
EUROPEAN PHYSICAL JOURNAL D 9, 543 (1999)
-
Molecular-dynamics study of the dynamic properties of fcc transition and
simple metals in the liquid phase using the second-moment approximation
to the tight-binding method
M.M.G. Alemany, O. Diéguez, C. Rey, and L.J. Gallego
PHYSICAL REVIEW B 60, 9208 (1999)