Modified embedded-atom method used to derive interatomic potentials for defects and phase formation in the W-C system
P. H. Chen and K. Nordlund
Phys. Rev. B 88, 214101 (2013) - Published 2 December, 2013
Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO
Fedwa El-Mellouhi, Edward N. Brothers, Melissa J. Lucero, and Gustavo E. Scuseria
Phys. Rev. B 88, 214102 (2013) - Published 3 December, 2013
Theory of local electric polarization and its relation to internal strain: Impact on polarization potential and electronic properties of group-III nitrides
Miguel A. Caro, Stefan Schulz, and Eoin P. O’Reilly
Phys. Rev. B 88, 214103 (2013) - Published 3 December, 2013
Charge ordering transition in GdBaCoO: Evidence of reentrant behavior
M. Allieta, M. Scavini, L. Lo Presti, M. Coduri, L. Loconte, S. Cappelli, C. Oliva, P. Ghigna, P. Pattison, and V. Scagnoli
Phys. Rev. B 88, 214104 (2013) - Published 4 December, 2013
Formation of monoclinic nanodomains at the morphotropic phase boundary of ferroelectric systems
X. Q. Ke, D. Wang, X. Ren, and Y. Wang
Phys. Rev. B 88, 214105 (2013) - Published 10 December, 2013
Dynamical symmetry breaking with optimal control: Reducing the number of pieces
Matthew J. M. Power and Gabriele De Chiara
Phys. Rev. B 88, 214106 (2013) - Published 17 December, 2013
Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure
Qingfeng Zeng, Junhui Peng, Artem R. Oganov, Qiang Zhu, Congwei Xie, Xiaodong Zhang, Dong Dong, Litong Zhang, and Laifei Cheng
Phys. Rev. B 88, 214107 (2013) - Published 18 December, 2013
Pressure-induced phase-transition sequence in CoF: An experimental and first-principles study on the crystal, vibrational, and electronic properties
J. A. Barreda-Argüeso, S. López-Moreno, M. N. Sanz-Ortiz, F. Aguado, R. Valiente, J. González, F. Rodríguez, A. H. Romero, A. Muñoz, L. Nataf, and F. Baudelet
Phys. Rev. B 88, 214108 (2013) - Published 19 December, 2013
Mott transition in at around 50 GPa
Eran Greenberg, Gregory Kh. Rozenberg, Weiming Xu, Moshe P. Pasternak, Catherine McCammon, Konstantin Glazyrin, and Leonid S. Dubrovinsky
Phys. Rev. B 88, 214109 (2013) - Published 19 December, 2013
Pressure-induced stacking sequence variations in gold from first principles
Takahiro Ishikawa, Kuniko Kato, Masaya Nomura, Naoshi Suzuki, Hitose Nagara, and Katsuya Shimizu
Phys. Rev. B 88, 214110 (2013) - Published 19 December, 2013
Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles
John C. Thomas and Anton Van der Ven
Phys. Rev. B 88, 214111 (2013) - Published 23 December, 2013
Simulation of uranium dioxide polymorphs and their phase transitions
Paul C. M. Fossati, Laurent Van Brutzel, Alain Chartier, and Jean-Paul Crocombette
Phys. Rev. B 88, 214112 (2013) - Published 26 December, 2013
Isotopic differentiation and sublattice melting in dense dynamic ice
Andreas Hermann, N. W. Ashcroft, and Roald Hoffmann
Phys. Rev. B 88, 214113 (2013) - Published 27 December, 2013
Alignment of ferroelectric polarization and defect complexes in copper-doped potassium niobate
Sabine Körbel and Christian Elsässer
Phys. Rev. B 88, 214114 (2013) - Published 27 December, 2013
Control of oxygen octahedral rotations and physical properties in films
Wenlai Lu, Ping Yang, Wen Dong Song, Gan Moog Chow, and Jing Sheng Chen
Phys. Rev. B 88, 214115 (2013) - Published 30 December, 2013
Defect ordering and defect–domain-wall interactions in PbTiO: A first-principles study
Anand Chandrasekaran, Dragan Damjanovic, Nava Setter, and Nicola Marzari
Phys. Rev. B 88, 214116 (2013) - Published 30 December, 2013
Native point defects in : A hybrid functional study
Minseok Choi, Anderson Janotti, and Chris G. Van de Walle
Phys. Rev. B 88, 214117 (2013) - Published 30 December, 2013