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Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100, 136406 (2008)]

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, and Kieron Burke

Phase diagram and oxygen–vacancy ordering in the CeO2–Gd2O3 system: a theoretical study

Pjotrs A. Žguns, Andrei V. Ruban, and Natalia V. Skorodumova

Phys. Chem. Chem. Phys. 20 11805 (2018)

The coordination and activation of azobenzene by Ru5(μ5-C) cluster complexes

Richard D. Adams, Humaiara Akter, Mark D. Smith, and Jonathan D. Tedder

Journal of Organometallic Chemistry 878 77 (2018)

Infrared spectra and other properties predictions of 5-amino-3-methyl-4-isoxazolecarbohydrazide with electric field simulation using CPC model

Andrzej Regiec, Piotr Wojciechowski, Adam Pietraszko, and Marcin Mączyński

Journal of Molecular Structure 1161 320 (2018)

H2S adsorption process on (0001) α-quartz SiO2 surfaces

Hye Jung Kim, Hyeongtag Jeon, and Young-Han Shin

Journal of Applied Physics 124 115301 (2018)

Possible half-metallicity and variable range hopping transport in Sb-substituted Fe2TiSn Heusler alloys

S Chaudhuri, P A Bhobe, and A K Nigam

J. Phys.: Condens. Matter 30 015703 (2018)

Electronic properties of fluorides by efficient approximated quasiparticle DFT-1/2 and PSIC methods: BaF2, CaF2 and CdF2 as test cases

Filipe Matusalem, Marcelo Marques, Lara K Teles, Alessio Filippetti, and Giancarlo Cappellini

J. Phys.: Condens. Matter 30 365501 (2018)

Ab Initio Studies of Hydrogen Ion Insertion into β-, R-, and γ-MnO2Polymorphs and the Implications for Shallow-Cycled Rechargeable Zn/MnO2Batteries

Igor Vasiliev, Birendra Ale Magar, Jonathon Duay, Timothy N. Lambert, and Babu Chalamala

J. Electrochem. Soc. 165 A3517 (2018)

Theoretical investigations of group IV alloys in the Lonsdaleite phase

Qingyang Fan, Changchun Chai, Qun Wei, Kaiqiang Wong, Yuqian Liu, and Yintang Yang

J Mater Sci 53 2785 (2018)

A first-principles study of the structural, elastic, electronic, vibrational, and optical properties of BaSe1−xTex

Bouhafs Khalfallah, Fatima-Zohra Driss-Khodja, Fatiha Saadaoui, Mohammed Driss-Khodja, Abdelkader Boudali, Hanifi Bendaoud, and Bachir Bouhafs

J Comput Electron 17 1478 (2018)

On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional

Yasutami Takada

Eur. Phys. J. B 91 189 (2018)

Electronic structure and optical properties of bismuth chalcogenides Bi2Q3 (Q = O, S, Se, Te) by first-principles calculations

Jie Deng and Zong-Yan Zhao

Computational Materials Science 142 312 (2018)

Structural, elastic, thermodynamic, and electronic properties of BaHfO3: A first-principles study using GGA-PBEsol + TB-mBJ approach

Mohamed Benatia, Fatima-Zohra Driss-Khodja, Fatiha Saadaoui, Mohammed Driss-Khodja, and Abdelkader Boudali

Computational Condensed Matter 16 e00296 (2018)

Study of the structural, electronic, and optical properties of the host matrices of LiAl5O8 and LiGa5O8 via DFT

Osmar M. de Sousa

Computational and Theoretical Chemistry 1123 96 (2018)

Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure

Xiaolei Feng, Siyu Lu, Chris J. Pickard, Hanyu Liu, Simon A. T. Redfern, and Yanming Ma

Commun Chem 1 85 (2018)

Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates

Liang-Feng Huang, Nathan Z. Koocher, Mingqiang Gu, and James M. Rondinelli

Chem. Mater. 30 7100 (2018)

Effect of Al2O3 on phase formation and thermal expansion of a BaO-SrO-ZnO-SiO2 glass ceramic

Christian Thieme, Michael Kracker, Andreas Erlebach, Christian Patzig, Marek Sierka, Thomas Höche, and Christian Rüssel

Ceramics International 44 2098 (2018)

Anomalous screening of an electrostatic field at the surface of niobium nitride

Erik Piatti, Davide Romanin, Renato S. Gonnelli, and Dario Daghero

Applied Surface Science 461 17 (2018)

Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study

Daniel Fritsch and Pavel Lejcek

Advances in Materials Science and Engineering 2018 6416057 (2018)

Coronene-Based Graphene Nanoribbons Insulated by Boron Nitride Nanotubes: Electronic Properties of the Hybrid Structure

Eduardo Gracia-Espino, Hamid Reza Barzegar, and Alex Zettl

ACS Omega 3 12930 (2018)

Specific heat, Electrical resistivity and Electronic band structure properties of noncentrosymmetric Th7Fe3 superconductor

V. H. Tran and M. Sahakyan

Sci Rep 7 15769 (2017)

Stable MoSi2 nanofilms with controllable and high metallicity

Liang-Feng Huang and James M. Rondinelli

Phys. Rev. Materials 1 063001 (2017)

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

Ilkka Kylänpää, Janakiraman Balachandran, Panchapakesan Ganesh, Olle Heinonen, Paul R. C. Kent, and Jaron T. Krogel

Phys. Rev. Materials 1 065408 (2017)

Singlet Orbital Ordering in Bilayer Sr3Cr2O7

Justin Jeanneau, Pierre Toulemonde, Gyorgy Remenyi, André Sulpice, Claire Colin, Vivian Nassif, Emmanuelle Suard, Eduardo Salas Colera, Germán R. Castro, Frederic Gay, Corina Urdaniz, Ruben Weht, Clement Fevrier, Arnaud Ralko, Claudine Lacroix, Armando A. Aligia, and Manuel Núñez-Regueiro

Phys. Rev. Lett. 118 207207 (2017)

Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbiteTiO2polymorphs

John Trail, Bartomeu Monserrat, Pablo López Ríos, Ryo Maezono, and Richard J. Needs

Phys. Rev. B 95 121108 (2017)

Manipulation of the dielectric properties of diamond by an ultrashort laser pulse

Xiaoqin Zhang, Feng Wang, Lan Jiang, and Yugui Yao

Phys. Rev. B 95 184301 (2017)

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