CSEC Publications 2016

CSEC Publications 2016

CSEC Publications 2016

 

Title: Nitride tuning of lanthanide chromites
Author(s): Black, AP; Johnston, HE; Oro-Sole, J; Bozzo, B; Ritter, C; Frontera, C; Attfield, JP; Fuertes, A
Source: CHEMICAL COMMUNICATIONS  Volume: 52  Issue: 23  Pages: 4317-4320  DOI: 10.1039/c6cc00744a   Published: 2016  
Title: The Verwey structure of a natural magnetite
Author(s): Perversi, G; Cumby, J; Pachoud, E; Wright, JP; Attfield, JP
Source: CHEMICAL COMMUNICATIONS  Volume: 52  Issue: 27  Pages: 4864-4867  DOI: 10.1039/c5cc10495e   Published: 2016  
Title: Competing antiferromagnetic orders in the double perovskite Mn2MnReO6
Author(s): Arevalo-Lopez, AM; Stegemann, F; Attfield, JP
Source: CHEMICAL COMMUNICATIONS  Volume: 52  Issue: 32  Pages: 5558-5560  DOI: 10.1039/c6cc01290f   Published: 2016  
Title: A non-topological mechanism for negative linear compressibility
Author(s): Binns, J; Kamenev, KV; Marriott, KER; McIntyre, GJ; Moggach, SA; Murrie, M; Parsons, S
Source: CHEMICAL COMMUNICATIONS  Volume: 52  Issue: 47  Pages: 7486-7489  DOI: 10.1039/c6cc02489k   Published: 2016  
Title: Perfluorocarbon liquid under pressure: a medium for gas delivery
Author(s): McKellar, SC; Sotelo, J; Mowat, JPS; Wright, PA; Moggach, SA
Source: CRYSTENGCOMM  Volume: 18  Issue: 8  Pages: 1273-1276  DOI: 10.1039/c5ce01989c   Published: 2016  
Title: Use of the PIXEL method to investigate gas adsorption in metal-organic frameworks
Author(s): Maloney, AGP; Wood, PA; Parsons, S
Source: CRYSTENGCOMM  Volume: 18  Issue: 18  Pages: 3273-3281  DOI: 10.1039/c6ce00555a   Published: 2016  
Title: Synthetic analogues of Fe(II)-Fe(III) minerals containing a pentagonal 'Cairo' magnetic lattice
Author(s): Cumby, J; Bayliss, RD; Berry, FJ; Greaves, C
Source: DALTON TRANSACTIONS  Volume: 45  Issue: 29  Pages: 11801-11806  DOI: 10.1039/c6dt01672c   Published: 2016  
Title: From Small Fullerenes to the Graphene Limit: A Harmonic Force-Field Method for Fullerenes and a Comparison to Density Functional Calculations for Goldberg-Coxeter Fullerenes up to C-980
Author(s): Wirz, LN; Tonner, R; Hermann, A; Sure, R; Schwerdtfeger, P
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY  Volume: 37  Issue: 1  Special Issue: SI  Pages: 10-17  DOI: 10.1002/jcc.23894   Published: JAN 5 2016  
Title: Evidence for a new phase of dense hydrogen above 325 gigapascals
Author(s): Dalladay-Simpson, P; Howie, RT; Gregoryanz, E
Source: NATURE  Volume: 529  Issue: 7584  Pages: 63-+  DOI: 10.1038/nature16164   Published: JAN 7 2016  
Title: Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages
Author(s): Xia, XX; Hermann, A; Kuang, XY; Jin, YY; Lu, C; Xing, XD
Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 120  Issue: 1  Pages: 677-684  DOI: 10.1021/acs.jpcc.5b09453   Published: JAN 14 2016  
Title: Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
Author(s): Xing, XD; Hermann, A; Kuang, XY; Ju, M; Lu, C; Jin, YY; Xia, XX; Maroulis, G
Source: SCIENTIFIC REPORTS  Volume: 6  Article Number: 19656  DOI: 10.1038/srep19656   Published: JAN 22 2016  
Title: Pore Shape Modification of a Microporous Metal-Organic Framework Using High Pressure: Accessing a New Phase with Oversized Guest Molecules
Author(s): McKellar, SC; Sotelo, J; Greenaway, A; Mowat, JPS; Kvam, O; Morrison, CA; Wright, PA; Moggach, SA
Source: CHEMISTRY OF MATERIALS  Volume: 28  Issue: 2  Pages: 466-473  DOI: 10.1021/acs.chemmater.5b02891   Published: JAN 26 2016  
Title: Novel high-pressure nitrogen phase formed by compression at low temperature
Author(s): Frost, M; Howie, RT; Dalladay-Simpson, P; Goncharov, AF; Gregoryanz, E
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 2  Article Number: 024113  DOI: 10.1103/PhysRevB.93.024113   Published: JAN 29 2016  
Title: New and updated convex shape models of asteroids based on optical data from a large collaboration network
Author(s): Hanus, J; Durech, J; Oszkiewicz, DA; Behrend, R; Carry, B; Delbo, M; Adam, O; Afonina, V; Anquetin, R; Antonini, P; Arnold, L; Audejean, M; Aurard, P; Bachschmidt, M; Baduel, B; Barbotin, E; Barroy, P; Baudouin, P; Berard, L; Berger, N; Bernasconi, L; Bosch, JG; Bouley, S; Bozhinova, I; Brinsfield, J; Brunetto, L; Canaud, G; Caron, J; Carrier, F; Casalnuovo, G; Casulli, S; Cerda, M; Chalamet, L; Charbonnel, S; Chinaglia, B; Cikota, A; Colas, F; Coliac, JF; Collet, A; Coloma, J; Conjat, M; Conseil, E; Costa, R; Crippa, R; Cristofanelli, M; Damerdji, Y; Debackere, A; Decock, A; Dehais, Q; Deleage, T; Delmelle, S; Demeautis, C; Drozdz, M; Dubos, G; Dulcamara, T; Dumont, M; Durkee, R; Dymock, R; del Valle, AE; Esseiva, N; Esseiva, R; Esteban, M; Fauchez, T; Fauerbach, M; Fauvaud, M; Fauvaud, S; Forne, E; Fournel, C; Fradet, D; Garlitz, J; Gerteis, O; Gillier, C; Gillon, M; Giraud, R; Godard, JP; Goncalves, R; Hamanowa, H; Hamanowa, H; Hay, K; Hellmich, S; Heterier, S; Higgins, D; Hirsch, R; Hodosan, G; Hren, M; Hygate, A; Innocent, N; Jacquinot, H; Jawahar, S; Jehin, E; Jerosimic, L; Klotz, A; Koff, W; Korlevic, P; Kosturkiewicz, E; Krafft, P; Krugly, Y; Kugel, F; Labrevoir, O; Lecacheux, J; Lehky, M; Leroy, A; Lesquerbault, B; Lopez-Gonzales, MJ; Lutz, M; Mallecot, B; Manfroid, J; Manzini, F; Marciniak, A; Martin, A; Modave, B; Montaieut, R; Montier, J; Morelle, E; Morton, B; Mottola, S; Naves, R; Nomen, J; Oey, J; Ogloza, W; Paiella, M; Pallares, H; Peyrot, A; Pilcher, F; Pirenne, JF; Piron, P; Polinska, M; Polotto, M; Poncy, R; Previt, JP; Reignier, F; Renauld, D; Ricci, D; Richard, F; Rinner, C; Risoldi, V; Robilliard, D; Romeuf, D; Rousseau, G; Roy, R; Ruthroff, J; Salom, PA; Salvador, L; Sanchez, S; Santana-Ros, T; Scholz, A; Sene, G; Skiff, B; Sobkowiak, K; Sogorb, P; Soldan, F; Spiridakis, A; Splanska, E; Sposetti, S; Starkey, D; Stephens, R; Stiepen, A; Stoss, R; Strajnic, J; Teng, JP; Tumolo, G; Vagnozzi, A; Vanoutryve, B; Vugnon, JM; Warner, BD; Waucomont, M; Wertz, O; Winiarski, M; Wolf, M
Source: ASTRONOMY & ASTROPHYSICS  Volume: 586  Article Number: A108  DOI: 10.1051/0004-6361/201527441   Published: FEB 2016  
Title: Temperature fluctuation of the Iceland mantle plume through time
Author(s): Spice, HE; Fitton, JG; Kirstein, LA
Source: GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS  Volume: 17  Issue: 2  Pages: 243-254  DOI: 10.1002/2015GC006059   Published: FEB 2016  
Title: AuO: Evolving from Dis- to Comproportionation and Back Again
Author(s): Hermann, A; Derzsi, M; Grochala, W; Hoffmann, R
Source: INORGANIC CHEMISTRY  Volume: 55  Issue: 3  Pages: 1278-1286  DOI: 10.1021/acs.inorgchem.5b02528   Published: FEB 1 2016  
Title: A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks
Author(s): Hobday, CL; Marshall, RJ; Murphie, CF; Sotelo, J; Richards, T; Allan, DR; Duren, T; Coudert, FX; Forgan, RS; Morrison, CA; Moggach, SA; Bennett, TD
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 55  Issue: 7  Pages: 2401-2405  DOI: 10.1002/anie.201509352   Published: FEB 12 2016  
Title: Incommensurate crystal supercell and polarization flop observed in the magnetoelectric ilmenite MnTiO3
Author(s): Silverstein, HJ; Skoropata, E; Sarte, PM; Mauws, C; Aczel, AA; Choi, ES; van Lierop, J; Wiebe, CR; Zhou, HD
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 5  Article Number: 054416  DOI: 10.1103/PhysRevB.93.054416   Published: FEB 19 2016  
Title: Fermi surface reconstruction and quantum oscillations in underdoped YBa2Cu3O7-x modeled in a single bilayer with mirror symmetry broken by charge density waves
Author(s): Briffa, AKR; Blackburn, E; Hayden, SM; Yelland, EA; Long, MW; Forgan, EM
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 9  Article Number: 094502  DOI: 10.1103/PhysRevB.93.094502   Published: MAR 1 2016  
Title: XY antiferromagnetic ground state in the effective S=1/2 pyrochlore Yb2Ge2O7
Author(s): Hallas, AM; Gaudet, J; Wilson, MN; Munsie, TJ; Aczel, AA; Stone, MB; Freitas, RS; Arevalo-Lopez, AM; Attfield, JP; Tachibana, M; Wiebe, CR; Luke, GM; Gaulin, BD
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 10  Article Number: 104405  DOI: 10.1103/PhysRevB.93.104405   Published: MAR 7 2016  
Title: Grain boundary diffusion of titanium in polycrystalline quartz and its implications for titanium in quartz geothermobarometry
Author(s): Bromiley, GD; Hiscock, M
Source: GEOCHIMICA ET COSMOCHIMICA ACTA  Volume: 178  Pages: 281-290  DOI: 10.1016/j.gca.2016.01.024   Published: APR 1 2016  
Title: Mapping limits to life on Earth
Author(s): Freeman, K; Harrison, J; Dobinson, L; Cockell, C; McKenzie, R; Wyllie, D; Nixon, SL
Source: ASTRONOMY & GEOPHYSICS  Volume: 57  Issue: 2  Pages: 15-17  Published: APR 2016  
Title: Use of a miniature diamond-anvil cell in high-pressure single-crystal neutron Laue diffraction
Author(s): Binns, J; Kamenev, KV; McIntyre, GJ; Moggach, SA; Parsons, S
Source: IUCRJ  Volume: 3  Pages: 168-179  DOI: 10.1107/S2052252516000725   Part: 3  Published: MAY 2016  
Title: Property trends in simple metals: An empirical potential approach
Author(s): Nichol, A; Ackland, GJ
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 18  Article Number: 184101  DOI: 10.1103/PhysRevB.93.184101   Published: MAY 2 2016  
Title: Field-temperature phase diagram and entropy landscape of CeAuSb2
Author(s): Zhao, LS; Yelland, EA; Bruin, JAN; Sheikin, I; Canfield, PC; Fritsch, V; Sakai, H; Mackenzie, AP; Hicks, CW
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 19  Article Number: 195124  DOI: 10.1103/PhysRevB.93.195124   Published: MAY 12 2016  
Title: Pressure dependence of the structure and electronic properties of Sr3Ir2O7
Author(s): Donnerer, C; Feng, Z; Vale, JG; Andreev, SN; Solovyev, IV; Hunter, EC; Hanfland, M; Perry, RS; Ronnow, HM; McMahon, MI; Mazurenko, VV; McMorrow, DF
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 17  Article Number: 174118  DOI: 10.1103/PhysRevB.93.174118   Published: MAY 31 2016  
Title: Direct measurement of thermal conductivity in solid iron at planetary core conditions
Author(s): Konopkova, Z; McWilliams, RS; Gomez-Perez, N; Goncharov, AF
Source: NATURE  Volume: 534  Issue: 7605  Pages: 99-+  DOI: 10.1038/nature18009   Published: JUN 2 2016  
Title: Magnetic transitions in the topological magnon insulator Cu(1,3-bdc)
Author(s): Chisnell, R; Helton, JS; Freedman, DE; Singh, DK; Demmel, F; Stock, C; Nocera, DG; Lee, YS
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 21  Article Number: 214403  DOI: 10.1103/PhysRevB.93.214403   Published: JUN 2 2016  
Title: Optical Properties of Fluid Hydrogen at the Transition to a Conducting State
Author(s): McWilliams, RS; Dalton, DA; Mahmood, MF; Goncharov, AF
Source: PHYSICAL REVIEW LETTERS  Volume: 116  Issue: 25  Article Number: 255501  DOI: 10.1103/PhysRevLett.116.255501   Published: JUN 22 2016  
Title: Atomic ordering in cubic bismuth telluride alloy phases at high pressure
Author(s): Loa, I; Bos, JWG; Downie, RA; Syassen, K
Source: PHYSICAL REVIEW B  Volume: 93  Issue: 22  Article Number: 224109  DOI: 10.1103/PhysRevB.93.224109   Published: JUN 27 2016  
Title: High-pressure phase transitions in rubidium and caesium hydroxides
Author(s): Hermann, A
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS  Volume: 18  Issue: 24  Pages: 16527-16534  DOI: 10.1039/c6cp03203f   Published: JUN 28 2016  
Title: Solitary Magnons in the S=5/2 Antiferromagnet CaFe2O4
Author(s): Stock, C; Rodriguez, EE; Lee, N; Green, MA; Demmel, F; Ewings, RA; Fouquet, P; Laver, M; Niedermayer, C; Su, Y; Nemkovski, K; Rodriguez-Rivera, JA; Cheong, SW
Source: PHYSICAL REVIEW LETTERS  Volume: 117  Issue: 1  Article Number: 017201  DOI: 10.1103/PhysRevLett.117.017201   Published: JUN 28 2016  
Title: Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals
Author(s): Rychkov, DA; Hunter, S; Kovalskii, VY; Lomzov, AA; Pulham, CR; Boldyreva, EV
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY  Volume: 1088  Pages: 52-61  DOI: 10.1016/j.comptc.2016.04.027   Published: JUL 15 2016  
Title: Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations
Author(s): Jin, YY; Lu, SJ; Hermann, A; Kuang, XY; Zhang, CZ; Lu, C; Xu, HG; Zheng, WJ
Source: SCIENTIFIC REPORTS  Volume: 6  Article Number: 30116  DOI: 10.1038/srep30116   Published: JUL 21 2016  
Title: Double Double Cation Order in the High-Pressure Perovskites MnRMnSbO6
Author(s): Solana-Madruga, E; Arevalo-Lopez, AM; Dos Santos-Garcia, AJ; Urones-Garrote, E; Avila-Brande, D; Saez-Puche, R; Attfield, JP
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION  Volume: 55  Issue: 32  Pages: 9340-9344  DOI: 10.1002/anie.201603526   Published: AUG 1 2016  
Title: Piston cylinder cell for high pressure ultrasonic pulse echo measurements
Author(s): Kepa, MW; Ridley, CJ; Kamenev, KV; Huxley, AD
Source: REVIEW OF SCIENTIFIC INSTRUMENTS  Volume: 87  Issue: 8  Article Number: 085103  DOI: 10.1063/1.4960082   Published: AUG 2016  
Title: Role of quantum ion dynamics in the melting of lithium
Author(s): Elatresh, SF; Bonev, SA; Gregoryanz, E; Ashcroft, NW
Source: PHYSICAL REVIEW B  Volume: 94  Issue: 10  Article Number: 104107  DOI: 10.1103/PhysRevB.94.104107   Published: SEP 9 2016  
Title: Charge and spin order in the perovskite CaFe0.5Mn0.5O3: Charge disproportionation behavior of randomly arranged Fe4+
Author(s): Hosaka, Y; Ichikawa, N; Saito, T; Attfield, JP; Shimakawa, Y
Source: PHYSICAL REVIEW B  Volume: 94  Issue: 10  Article Number: 104429  DOI: 10.1103/PhysRevB.94.104429   Published: SEP 26 2016  
Title: Hexagonal structure of phase III of solid hydrogen
Author(s): Monserrat, B; Needs, RJ; Gregoryanz, E; Pickard, CJ
Source: PHYSICAL REVIEW B  Volume: 94  Issue: 13  Article Number: 134101  DOI: 10.1103/PhysRevB.94.134101   Published: OCT 3 2016  
Title: Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg-17 Cluster
Author(s): Xia, XX; Kuang, XY; Lu, C; Jin, YY; Xing, XD; Merino, G; Hermann, A
Source: JOURNAL OF PHYSICAL CHEMISTRY A  Volume: 120  Issue: 40  Pages: 7947-7954  DOI: 10.1021/acs.jpca.6b07322   Published: OCT 13 2016  
Title: Formation of xenon-nitrogen compounds at high pressure
Author(s): Howie, RT; Turnbull, R; Binns, J; Frost, M; Dalladay-Simpson, P; Gregoryanz, E
Source: SCIENTIFIC REPORTS  Volume: 6  Article Number: 34896  DOI: 10.1038/srep34896   Published: OCT 17 2016  
Title: Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium
Author(s): Mendelev, MI; Underwood, TL; Ackland, GJ
Source: JOURNAL OF CHEMICAL PHYSICS  Volume: 145  Issue: 15  Article Number: 154102  DOI: 10.1063/1.4964654   Published: OCT 21 2016  
Title: Solid solution along the synthetic LiAlSi2O6-LiFeSi2O6 join: A general picture of solid solutions, bond lengths, lattice strains, steric effects, symmetries, and chemical compositions of Li clinopyroxenes
Author(s): Iezzi, G; Bromiley, GD; Cavallo, A; Das, PP; Karavassili, F; Margiolaki, I; Stewart, AA; Tribaudino, M; Wright, JP
Source: AMERICAN MINERALOGIST  Volume: 101  Issue: 11  Pages: 2498-2513  DOI: 10.2138/am-2016-5784   Published: NOV 2016  
Title: Thallium under extreme compression
Author(s): Cazorla, C; MacLeod, SG; Errandonea, D; Munro, KA; McMahon, MI; Popescu, C
Source: JOURNAL OF PHYSICS-CONDENSED MATTER  Volume: 28  Issue: 44  Article Number: 445401  DOI: 10.1088/0953-8984/28/44/445401   Published: NOV 9 2016  
Title: Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate
Author(s): Binns, J; McIntyre, GJ; Parsons, S
Source: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS  Volume: 72  Pages: 855-863  DOI: 10.1107/S2052520616013494   Part: 6  Published: DEC 2016  
Title: Accurate hydrogen parameters for the amino acid L-leucine
Author(s): Binns, J; Parsons, S; McIntyre, GJ
Source: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS  Volume: 72  Pages: 885-892  DOI: 10.1107/S2052520616015699   Part: 6  Published: DEC 2016  
Title: Rotating tomography Paris-Edinburgh cell: a novel portable press for micro-tomographic 4-D imaging at extreme pressure/temperature/stress conditions
Author(s): Philippe, J; Le Godec, Y; Mezouar, M; Berg, M; Bromiley, G; Bergame, F; Perrillat, JP; Alvarez-Murga, M; Morand, M; Atwood, R; King, A; Regnier, S
Source: HIGH PRESSURE RESEARCH  Volume: 36  Issue: 4  Pages: 512-532  DOI: 10.1080/08957959.2016.1221951   Published: DEC 2016  
Title: Composition-tuning in a solid-state electrotransport furnace with active thermal expansion compensation
Author(s): Schmehr, JL; Whitley, W; Huxley, AD
Source: REVIEW OF SCIENTIFIC INSTRUMENTS  Volume: 87  Issue: 12  Article Number: 123903  DOI: 10.1063/1.4971300   Published: DEC 2016  
Title: Synthesis, Crystal Structure, and Magnetic Properties of MnFe3O5
Author(s): Hong, KH; McNally, GM; Coduri, M; Attfield, JP
Source: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE  Volume: 642  Issue: 23  Special Issue: SI  Pages: 1355-1358  DOI: 10.1002/zaac.201600365   Published: DEC 2016  
Title: High-pressure phase of brucite stable at Earth's mantle transition zone and lower mantle conditions
Author(s): Hermann, A; Mookherjee, M
Source: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA  Volume: 113  Issue: 49  Pages: 13971-13976  DOI: 10.1073/pnas.1611571113   Published: DEC 6 2016  
Title: Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers
Author(s): Woodall, CH; Craig, GA; Prescimone, A; Misek, M; Cano, J; Faus, J; Probert, MR; Parsons, S; Moggach, S; Martinez-Lillo, J; Murrie, M; Kamenev, KV; Brechin, EK
Source: NATURE COMMUNICATIONS  Volume: 7  Article Number: 13870  DOI: 10.1038/ncomms13870   Published: DEC 21 2016  
Title: Monoclinic high-pressure polymorph of AlOOH predicted from first principles
Author(s): Zhong, X; Hermann, A; Wang, YC; Ma, YM
Source: PHYSICAL REVIEW B  Volume: 94  Issue: 22  Article Number: 224110  DOI: 10.1103/PhysRevB.94.224110   Published: DEC 30 2016