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Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

Bibliographic reference Pike, Nicholas A. ; Van Troeye, Benoît ; Dewandre, Antoine ; Petretto, Guido ; Gonze, Xavier ; et. al. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides. In: Physical Review B, Vol. 95, no.20, p. 2201106-1 - 2201106-6 (2017)
Permanent URL http://hdl.handle.net/2078.1/185375
  1. Pumera Martin, Sofer Zdeněk, Ambrosi Adriano, Layered transition metal dichalcogenides for electrochemical energy generation and storage, 10.1039/c4ta00652f
  2. Jariwala Deep, Sangwan Vinod K., Lauhon Lincoln J., Marks Tobin J., Hersam Mark C., Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides, 10.1021/nn500064s
  3. Tedstone Aleksander A., Lewis David J., O’Brien Paul, Synthesis, Properties, and Applications of Transition Metal-Doped Layered Transition Metal Dichalcogenides, 10.1021/acs.chemmater.6b00430
  4. Gupta Ankur, Sakthivel Tamilselvan, Seal Sudipta, Recent development in 2D materials beyond graphene, 10.1016/j.pmatsci.2015.02.002
  5. Bhimanapati Ganesh R., Lin Zhong, Meunier Vincent, Jung Yeonwoong, Cha Judy, Das Saptarshi, Xiao Di, Son Youngwoo, Strano Michael S., Cooper Valentino R., Liang Liangbo, Louie Steven G., Ringe Emilie, Zhou Wu, Kim Steve S., Naik Rajesh R., Sumpter Bobby G., Terrones Humberto, Xia Fengnian, Wang Yeliang, Zhu Jun, Akinwande Deji, Alem Nasim, Schuller Jon A., Schaak Raymond E., Terrones Mauricio, Robinson Joshua A., Recent Advances in Two-Dimensional Materials beyond Graphene, 10.1021/acsnano.5b05556
  6. Wang Qing Hua, Kalantar-Zadeh Kourosh, Kis Andras, Coleman Jonathan N., Strano Michael S., Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, 10.1038/nnano.2012.193
  7. Espejo C., Rangel T., Romero A. H., Gonze X., Rignanese G.-M., Band structure tunability in MoS2under interlayer compression: A DFT andGWstudy, 10.1103/physrevb.87.245114
  8. Radisavljevic B., Radenovic A., Brivio J., Giacometti V., Kis A., Single-layer MoS2 transistors, 10.1038/nnano.2010.279
  9. Kumar Nardeep, Najmaei Sina, Cui Qiannan, Ceballos Frank, Ajayan Pulickel M., Lou Jun, Zhao Hui, Second harmonic microscopy of monolayer MoS2, 10.1103/physrevb.87.161403
  10. Kuc Agnieszka, Heine Thomas, Kis Andras, Electronic properties of transition-metal dichalcogenides, 10.1557/mrs.2015.143
  11. White R.M., Lucovsky G., Chemical bonding and structure in layered transition metal dichalcogenides, 10.1016/0038-1098(72)90545-5
  12. Vaterlaus H P, Levy F, Phonons and free carriers in group IVB transition-metal dichalcogenides, 10.1088/0022-3719/18/11/016
  13. Lucovsky G., White R. M., Benda J. A., Revelli J. F., Infrared-Reflectance Spectra of Layered Group-IV and Group-VI Transition-Metal Dichalcogenides, 10.1103/physrevb.7.3859
  14. Li Jun-Qian, Huang Da-ping, The energy band structures and chemical bonds of solid state compounds with low-dimensional structures Part I. Delocalized dpπ bonding and conductivity of transition metal compounds with low-dimensional structures, 10.1016/0166-1280(95)04400-0
  15. Fang C. M., de Groot R. A., Haas C., Bulk and surface electronic structure of1T−TiS2and1T−TiSe2, 10.1103/physrevb.56.4455
  16. Liu Yi-Hsin, Porter Spencer H., Goldberger Joshua E., Dimensional Reduction of a Layered Metal Chalcogenide into a 1D Near-IR Direct Band Gap Semiconductor, 10.1021/ja211765y
  17. Sharma Sangeeta, Nautiyal Tashi, Singh G. S., Auluck S., Blaha P., Ambrosch-Draxl Claudia, Electronic structure of1T−TiS2, 10.1103/physrevb.59.14833
  18. Martin Richard M., Electronic Structure : Basic Theory and Practical Methods, ISBN:9780511805769, 10.1017/cbo9780511805769
  19. Baroni Stefano, de Gironcoli Stefano, Dal Corso Andrea, Giannozzi Paolo, Phonons and related crystal properties from density-functional perturbation theory, 10.1103/revmodphys.73.515
  20. Gonze Xavier, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, 10.1103/physrevb.55.10337
  21. Gonze Xavier, Lee Changyol, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, 10.1103/physrevb.55.10355
  22. Bader R. F. W., Atoms in molecules, 10.1021/ar00109a003
  23. Hirshfeld F. L., Bonded-atom fragments for describing molecular charge densities, 10.1007/bf00549096
  24. Meister J., Schwarz W. H. E., Principal Components of Ionicity, 10.1021/j100084a048
  25. Ghosez Ph., Michenaud J.-P., Gonze X., Dynamical atomic charges: The case ofABO3compounds, 10.1103/physrevb.58.6224
  26. Ghosez Ph., Gonze X., Lambin Ph., Michenaud J.-P., Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features, 10.1103/physrevb.51.6765
  27. Detraux F., Ghosez Ph., Gonze X., Anomalously large Born effective charges in cubicWO3, 10.1103/physrevb.56.983
  28. Sohier Thibault, Calandra Matteo, Mauri Francesco, Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations, 10.1103/physrevb.94.085415
  29. Danovich Mark, Aleiner Igor L., Drummond Neil D., Falko Vladimir I., Fast Relaxation of Photo-Excited Carriers in 2-D Transition Metal Dichalcogenides, 10.1109/jstqe.2016.2583059
  30. Ataca C., Şahin H., Ciraci S., Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure, 10.1021/jp212558p
  31. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  32. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  33. Gonze X., Jollet F., Abreu Araujo F., Adams D., Amadon B., Applencourt T., Audouze C., Beuken J.-M., Bieder J., Bokhanchuk A., Bousquet E., Bruneval F., Caliste D., Côté M., Dahm F., Da Pieve F., Delaveau M., Di Gennaro M., Dorado B., Espejo C., Geneste G., Genovese L., Gerossier A., Giantomassi M., Gillet Y., Hamann D.R., He L., Jomard G., Laflamme Janssen J., Le Roux S., Levitt A., Lherbier A., Liu F., Lukačević I., Martin A., Martins C., Oliveira M.J.T., Poncé S., Pouillon Y., Rangel T., Rignanese G.-M., Romero A.H., Rousseau B., Rubel O., Shukri A.A., Stankovski M., Torrent M., Van Setten M.J., Van Troeye B., Verstraete M.J., Waroquiers D., Wiktor J., Xu B., Zhou A., Zwanziger J.W., Recent developments in the ABINIT software package, 10.1016/j.cpc.2016.04.003
  34. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  35. Fuchs Martin, Scheffler Matthias, Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory, 10.1016/s0010-4655(98)00201-x
  36. Torrent Marc, Jollet François, Bottin François, Zérah Gilles, Gonze Xavier, Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure, 10.1016/j.commatsci.2007.07.020
  37. Marques Miguel A.L., Oliveira Micael J.T., Burnus Tobias, Libxc: A library of exchange and correlation functionals for density functional theory, 10.1016/j.cpc.2012.05.007
  38. Van Troeye Benoit, Torrent Marc, Gonze Xavier, Interatomic force constants including the DFT-D dispersion contribution, 10.1103/physrevb.93.144304
  39. Grimme Stefan, Antony Jens, Ehrlich Stephan, Krieg Helge, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, 10.1063/1.3382344
  40. Dickinson Roscoe G., Pauling Linus, THE CRYSTAL STRUCTURE OF MOLYBDENITE, 10.1021/ja01659a020
  41. Brixner L.H., Preparation and properties of the single crystalline AB2-type selenides and tellurides of niobium, tantalum, molybdenum and tungsten, 10.1016/0022-1902(62)80178-x
  42. Berkdemir Ayse, Gutiérrez Humberto R., Botello-Méndez Andrés R., Perea-López Néstor, Elías Ana Laura, Chia Chen-Ing, Wang Bei, Crespi Vincent H., López-Urías Florentino, Charlier Jean-Christophe, Terrones Humberto, Terrones Mauricio, Identification of individual and few layers of WS2 using Raman Spectroscopy, 10.1038/srep01755
  43. Traving M., Boehme M., Kipp L., Skibowski M., Starrost F., Krasovskii E. E., Perlov A., Schattke W., Electronic structure ofWSe2: A combined photoemission and inverse photoemission study, 10.1103/physrevb.55.10392
  44. Wan Chunlei, Wang Yifeng, Wang Ning, Koumoto Kunihito, Low-Thermal-Conductivity (MS)1+x(TiS2)2 (M = Pb, Bi, Sn) Misfit Layer Compounds for Bulk Thermoelectric Materials, 10.3390/ma3042606
  45. Chen P, Chan Y. -H., Fang X. -Y., Zhang Y, Chou M Y, Mo S. -K., Hussain Z, Fedorov A. -V., Chiang T. -C., Charge density wave transition in single-layer titanium diselenide, 10.1038/ncomms9943
  46. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  47. Jollet François, Torrent Marc, Holzwarth Natalie, Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format, 10.1016/j.cpc.2013.12.023
  48. Sun Q.-C., Xu X. S., Vergara L. I., Rosentsveig R., Musfeldt J. L., Dynamical charge and structural strain in inorganic fullerenelikeMoS2nanoparticles, 10.1103/physrevb.79.205405
  49. Wieting T.J., Grisel A., Lévy F., Interlayer bonding and localized charge in MoSe2 and α-MoTe2, 10.1016/0378-4363(80)90256-9
  50. Luttrell R. D., Brown S., Cao J., Musfeldt J. L., Rosentsveig R., Tenne R., Dynamics of bulk versus nanoscaleWS2: Local strain and charging effects, 10.1103/physrevb.73.035410
  51. Uchida Shin-ichi, Tanaka Shoji, Optical Phonon Modes and Localized Effective Charges of Transition-Metal Dichalcogenides, 10.1143/jpsj.45.153
  52. Kokalj Anton, Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale, 10.1016/s0927-0256(03)00104-6
  53. Ghosez Philippe, Gonze Xavier, Band-by-band decompositions of the Born effective charges, 10.1088/0953-8984/12/43/308
  54. Veithen M., Gonze X., Ghosez Ph., Electron localization: Band-by-band decomposition and application to oxides, 10.1103/physrevb.66.235113
  55. Fleischauer Paul D., Lince Jeffrey R., Bertrand P. A., Bauer Reinhold, Electronic structure and lubrication properties of molybdenum disulfide: a qualitative molecular orbital approach, 10.1021/la00088a022
  56. Stiefel Edward I., Eisenberg Richard, Rosenberg Robert C., Gray Harry B., Characterization and Electronic Structures of Six-Coordinate Trigonal-Prismatic Complexes, 10.1021/ja00965a015
  57. G. L. Meissler, Inorganic Chemistry (2014)
  58. Veithen M., Gonze X., Ghosez Ph., Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory, 10.1103/physrevb.71.125107
  59. Wolverson Daniel, Crampin Simon, Kazemi Asieh S., Ilie Adelina, Bending Simon J., Raman Spectra of Monolayer, Few-Layer, and Bulk ReSe2: An Anisotropic Layered Semiconductor, 10.1021/nn5053926
  60. Ney V., Wilhelm F., Ollefs K., Rogalev A., Ney A., X-ray absorption spectroscopy in electrical fields: An element-selective probe of atomic polarization, 10.1103/physrevb.93.035136
  61. Jain Anubhav, Ong Shyue Ping, Hautier Geoffroy, Chen Wei, Richards William Davidson, Dacek Stephen, Cholia Shreyas, Gunter Dan, Skinner David, Ceder Gerbrand, Persson Kristin A., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, 10.1063/1.4812323
  62. Curtarolo Stefano, Setyawan Wahyu, Wang Shidong, Xue Junkai, Yang Kesong, Taylor Richard H., Nelson Lance J., Hart Gus L.W., Sanvito Stefano, Buongiorno-Nardelli Marco, Mingo Natalio, Levy Ohad, AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations, 10.1016/j.commatsci.2012.02.002