paper.bib

@article{Cox1983,
author = {Cox, P A and Egdell, R G and Goodenough, J B and Hamnett, A and Naish, C C},
doi = {10.1088/0022-3719/16/32/014},
file = {:home/adam/Downloads/P{\_}A{\_}Cox{\_}1983{\_}J.{\_}Phys.{\_}C{\_}{\_}Solid{\_}State{\_}Phys.{\_}16{\_}014.pdf:pdf},
issn = {0022-3719},
journal = {J. Phys. C Solid State Phys.},
mendeley-groups = {galore},
month = {nov},
number = {32},
pages = {6221--6239},
title = {{The metal-to-semiconductor transition in ternary ruthenium (IV) oxides: a study by electron spectroscopy}},
url = {http://stacks.iop.org/0022-3719/16/i=32/a=014?key=crossref.a79c2d2b13f33f4863613d7e7e900332},
volume = {16},
year = {1983}
}

@article{Dou1998,
author = {Dou, Y and Egdell, R G and Law, D S L and Harrison, N M and Searle, B G},
doi = {10.1088/0953-8984/10/38/006},
file = {:home/adam/Downloads/Y{\_}Dou{\_}1998{\_}J.{\_}Phys.{\_}{\_}Condens.{\_}Matter{\_}10{\_}006.pdf:pdf},
issn = {0953-8984},
journal = {J. Phys. Condens. Matter},
mendeley-groups = {galore},
month = {sep},
number = {38},
pages = {8447--8458},
title = {{An experimental and theoretical investigation of the electronic structure of CdO}},
url = {http://stacks.iop.org/0953-8984/10/i=38/a=006?key=crossref.53734b9d955398b0a181763940cfaa7b},
volume = {10},
year = {1998}
}                  
@article{Fadley2009,
author={Fadley, Charles S.},
title={{X-ray photoelectron spectroscopy: From origins to future directions}},
journal={Nucl. Instrum. Methods Phys. Res., Sect. A},
volume={601},
pages={8--31},
year={2009},
doi={10.1016/j.nima.2008.12.189}
}
@article{Fadley2010,
author={{Fadley, Charles S.}},
title={{X-ray photoelectron spectroscopy: Progress and perspectives}},
journal={J. Electron Spectrosc. Relat. Phenom.},
volume={178--179},
pages={2--32},
year={2010},
doi={10.1016/j.elspec.2010.01.006},
}

@article{Farahani2014,
author={Farahani, S. K. Vasheghani and Veal, T. D. and Mudd, J. J.  and Scanlon, D. O.  and Watson, G. W. and Bierwagen, O.  and White, M. E. and Speck, J. S. and McConville, C. F.},
title={{Valence-band density of states and surface electron accumulation in epitaxial SnO$_2$ films}},
journal={Phys. Rev. B},
volume={90},
pages={155413},
year={2014},
doi={PhysRevB.90.155413}
}
@article{Gelius1972,
abstract = {The study of molecules in the gas phase by ESCA offers several advantages. Particularly{\{},{\}} the opportunity to make direct comparisons between theoretical and experimental results is of importance. From such comparisons a more complete understanding of several fundamental phenomena in ESCA has been gained. The present paper reviews some recent work in Uppsala along this line. The effect of electron reorganization on core binding energies in atoms and molecules is analyzed. Chemical shifts in ESCA and n.m.r. are discussed. The existence of a general relation involving these chemical shifts and nuclear spin-rotation constants is pointed out. A model for analyzing ESCA intensities of the valence electrons in molecules is presented. It is shown that the analysis may be useful in identifying the molecular orbitals.For most applications of ESCA it is highly desirable to improve the resolution and the intensity. An instrument{\{},{\}} particularly designed to achieve this for gases{\{},{\}} is discussed. It can also handle solid samples. It makes use of a high-emission{\{},{\}} fine-focus electron gun{\{},{\}} a rotating anode and a double focusing quartz crystal. The first electron spectrum recorded with this new instrument is presented.},
author = {Gelius, U. and Siegbahn, K.},
doi = {10.1039/dc9725400257},
file = {:home/adam/Downloads/DC9725400257.pdf:pdf},
issn = {0301-7249},
journal = {Faraday Discuss. Chem. Soc.},
mendeley-groups = {galore},
pages = {257},
title = {{ESCA studies of molecular core and valence levels in the gas phase}},
url = {http://xlink.rsc.org/?DOI=dc9725400257},
volume = {54},
year = {1972}
}
@incollection{Gelius1972a,
address = {Amsterdam},
author = {Gelius, U.},
booktitle = {Electron Spectrosc.},
editor = {Shirley, D. A.},
mendeley-groups = {galore},
pages = {311},
publisher = {North-Holland},
title = {{Molecular Orbitals and Line Intensities in ESCA Spectra}},
year = {1972}
}

@article{Gelius1974,
abstract = {The development during the most recent years of ESCA applied to free molecules is reviewed. The advantages of studying, when possible, a substance in t. {\textcopyright} 1974.},
author = {Gelius, U.},
doi = {10.1016/0368-2048(74)85064-4},
file = {:home/adam/Downloads/1-s2.0-0368204874850644-main.pdf:pdf},
issn = {03682048},
journal = {J. Electron Spectros. Relat. Phenomena},
mendeley-groups = {galore},
month = {jan},
number = {1},
pages = {985--1057},
title = {{Recent progress in ESCA studies of gases}},
url = {http://linkinghub.elsevier.com/retrieve/pii/0368204874850644},
volume = {5},
year = {1974}
}

@article{Glans2005,
abstract = {The electronic structures of HgO and Tl2O3 have been investigated by valence and core-level x-ray photoemission, x-ray absorption, and x-ray emission spectroscopies. Valence-band photoemission under Al K$\alpha$ excitation is dominated by the metal 5d partial density of states and thus provides a sensitive probe of shallow core mixing into the O 2p valence-band states. Conversely O K shell emission is determined by the O 2p partial density of states and therefore allows the extent of corresponding mixing of O 2p character into the shallow core states to be measured. The experimental work is supported by band-structure calculations carried out within the framework of density-functional theory. It is shown that the bonding in HgO involves significant mixing between O 2p states and both Hg 6s and shallow core 5d states: the calculated O 2p partial density of states mirrors the O K shell emission spectrum and reveals significant O 2p character within the shallow core Hg 5d states. There is, however, little direct on-site mixing between the Hg 6s and 5d states. In Tl2O3, the hybridization of the deeper metal 5d states with O 2p states is much less pronounced than in HgO. Moreover, the states at the bottom of what is conventionally regarded as the O 2p valence band are found in fact to have very strong Tl 6s atomic character. The photoemission spectrum of Tl2O3 shows a well-defined metallic Fermi edge: the shape of the structure around the photoemission onset suggests that the metallic nature of Tl2O3 arises from an occupation of states above the main valence-band edge, probably arising from oxygen vacancy defects. The conduction electrons of Tl2O3 are strongly perturbed by ionization of Tl core levels, giving rise to distinctive plasmon satellites in core x-ray photoemission spectroscopy.},
author = {Glans, Per-Anders and Learmonth, Timothy and Smith, Kevin E. and Guo, Jinghua and Walsh, Aron and Watson, Graeme W. and Terzi, Fabio and Egdell, Russell G.},
doi = {10.1103/PhysRevB.71.235109},
file = {:home/adam/Downloads/PhysRevB.71.235109.pdf:pdf},
issn = {1098-0121},
journal = {Phys. Rev. B},
mendeley-groups = {galore},
number = {23},
pages = {235109},
title = {{Experimental and theoretical study of the electronic structure of HgO and Tl$_2$O$_3$}},
url = {https://link.aps.org/doi/10.1103/PhysRevB.71.235109},
volume = {71},
year = {2005}
}

@article{Gonze1997,
abstract = {The changes in density, wave functions, and self-consistent potentials$\backslash$nof solids, in response to small atomic displacements or infinitesimal$\backslash$nhomogeneous electric fields, are considered in the framework of the$\backslash$ndensity-functional theory. A variational: principle for second-order$\backslash$nderivatives of the energy provides a basis for efficient algorithmic$\backslash$napproaches to these linear responses, such as the state-by-state$\backslash$nconjugate-gradient algorithm presented here in detail. The phase$\backslash$nof incommensurate perturbations of periodic systems, that are, like$\backslash$nphonons, characterized by some wave vector, can be factorized: the$\backslash$nincommensurate problem is mapped on an equivalent one presenting$\backslash$nthe periodicity of the unperturbed ground state. The singularity$\backslash$nof the potential change associated with an homogeneous field is treated$\backslash$nby the long-wave method. The efficient implementation of these theoretical$\backslash$nideas using plane waves, separable pseudopotentials, and a nonlinear$\backslash$nexchange-correlation core correction is described in detail, as well$\backslash$nas other technical issues.},
author = {Gonze, Xavier},
doi = {10.1103/PhysRevB.55.10337},
isbn = {0163-1829},
issn = {0163-1829},
journal = {Phys. Rev. B},
mendeley-groups = {DFT},
number = {16},
pages = {10337--10354},
title = {{First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm}},
volume = {55},
year = {1997}
}
@article{Grevels1998,
  title={{The Very Low Barrier of CO Site Exchange in Tricarbonyl ($\eta$4-1, 5-cyclooctadiene) iron: Picosecond Kinetics in Solution Investigated by Line Shape Simulation of the $\nu$ (CO) IR Bands and Complementary Evidence from the Course of 13CO Incorporation in a Low-Temperature Matrix}},
  author={Grevels, Friedrich-Wilhelm and Kerpen, Klaus and Klotzb{\"u}cher, Werner E. and McClung, R. E. D. and Russell, Graham and Viotte, Manuella and Schaffner, Kurt},
  journal={J. Am. Chem. Soc.},
  volume={120},
  number={40},
  pages={10423--10433},
  year={1998},
  publisher={ACS Publications},
  doi={10.1021/ja973897h}
}
@article{Hertz1887,
abstract = {Photoelectric Effect},
author = {Hertz, H.},
doi = {10.1002/andp.18872670827},
isbn = {1521-3889},
issn = {00033804},
journal = {Ann. der Phys. und Chemie},
number = {8},
pages = {983--1000},
pmid = {18872670827},
title = {{Ueber einen Einfluss des ultravioletten Lichtes auf die electrische Entladung}},
url = {http://doi.wiley.com/10.1002/andp.18872670827},
volume = {267},
year = {1887}
}
@article{Hills1975,
  title={{Raman spectra of asymmetric top molecules. Part 1. -- The pure rotational spectrum of ethylene}},
  author={Hills, GW and Jones, W. Jeremy},
  journal={J. Chem. Soc. Faraday Trans. II},
  volume={71},
  pages={812--826},
  year={1975},
  publisher={Royal Society of Chemistry},
  doi={10.1039/F29757100812}
}
@article{Huefner2005,
author={H\"{u}fner, Stefan and Schmidt, Stefan and Reinert, Friedrich},
title={{Photoelectron spectroscopy -- An overview}},
journal={Nucl. Instrum. Methods Phys. Res., Sect. A},
volume={547},
pages={8--23},
year={2005},
doi={10.1016/j.nima.2005.05.008}
}

@article{Hunter2007,
author = {Hunter, John D.},
title = {{Matplotlib: A 2D graphics environment}},
journal = {Comput. Sci. Eng.},
volume = {9},
pages = {90--95},
year = {2007},
doi = {10.1109/MCSE.2007.55}
}

@article{Morris2000,
abstract = {High-resolution core- and valence-level photoemission spectra of Nb-doped TiO2 ceramics (Ti1-xNbxO2 with 0.01{\textless}x{\textless}0.8) have been measured using monochromatic x-ray excitation. Nb doping produces a welldefined photoemission peak in the bulk band gap of rutile, whose intensity increases with increasing doping level. Core-level spectroscopy shows that the Nb is incorporated within the rutile lattice at low doping levels mainly as Nb{\~{}}V! and that the gap state is associated with Ti(III) ions. This conclusion is reinforced by variable energy photoemission measurements on Ti0.9Nb0.1O2 in the vicinity of the Ti 3p and Nb 4p core thresholds. The photoemission resonance profile for the gap states reaches half maximum intensity at the same energy as found for oxygen-deficient TiO2-x but is shifted from the resonance profile for the Nb 4d states of NbO2. STM images on Nb-doped TiO2(110) are considered in relation to the spectroscopic measurements. Nb dopant atoms are imaged as "bright spot" clusters, implying delocalization of charge from Nb onto neighboring Ti ions. The experimental x-ray photoelectron spectroscopy data are compared with density-of-states profiles derived from local-density approximation calculations on pure and Nb-doped TiO2 clusters. These calculations show that Nb doping of TiO2 introduces new states of mixed Nb 4d-Ti 3d character above the O 2p valence band of the host material. In addition, there is increased x-ray photoemission intensity across the O 2p valence band owing to strong Nb 4d/O 2p hybridization and a cross section for ionization of Nb 4d states that is an order of magnitude larger than that for O 2p or Ti 3d states.},
author = {Morris, D. and Dou, Y. and Rebane, J. and Mitchell, C. E. J. and Egdell, R. G. and Law, D. S. L. and Vittadini, A. and Casarin, M.},
doi = {10.1103/PhysRevB.61.13445},
file = {:home/adam/Downloads/PhysRevB.61.13445.pdf:pdf},
issn = {0163-1829},
journal = {Phys. Rev. B},
mendeley-groups = {galore},
month = {may},
number = {20},
pages = {13445--13457},
title = {{Photoemission and STM study of the electronic structure of Nb-doped TiO$_2$}},
url = {https://link.aps.org/doi/10.1103/PhysRevB.61.13445},
volume = {61},
year = {2000}
}

@article{Mudd2014,
abstract = {N-type CdO is a transparent conducting oxide (TCO) which has promise in a number of areas including solar cell applications. In order to realize this potential a detailed knowledge of the electronic structure of the material is essential. In particular, standard density functional theory (DFT) methods struggle to accurately predict fundamental material properties such as the band gap. This is largely due to the underestimation of the Cd 4d binding energy, which results in a strong hybridization with the valence-band (VB) states. In order to test theoretical approaches, comparisons to experiment need to be made. Here, synchrotron-radiation photoelectron spectroscopy (SR-PES) measurements are presented, and comparison with three theoretical approaches are made. In particular the position of the Cd 4d state is measured with hard x-ray PES, and the orbital character of the VB is probed by photon energy dependent measurements. It is found that LDA + U using a theoretical U value of 2.34 eV is very successful in predicting the position of the Cd 4d state. The VB photon energy dependence reveals the O 2p photoionization cross section is underestimated at higher photon energies, and that an orbital contribution from Cd 5p is underestimated by all the DFT approaches.},
author = {Mudd, J. J. and Lee, Tien Lin and Mu{\~{n}}oz-Sanjos{\'{e}}, V. and Z{\'{u}}{\~{n}}iga-P{\'{e}}rez, J. and Payne, D. J. and Egdell, R. G. and McConville, C. F.},
doi = {10.1103/PhysRevB.89.165305},
file = {:home/adam/Downloads/PhysRevB.89.165305.pdf:pdf},
issn = {1550235X},
journal = {Phys. Rev. B - Condens. Matter Mater. Phys.},
mendeley-groups = {galore},
number = {16},
pages = {1--7},
title = {{Valence-band orbital character of CdO: A synchrotron-radiation photoelectron spectroscopy and density functional theory study}},
volume = {89},
year = {2014}
}

@article{Nelin2011,
abstract = {Breathing: A simple and intuitive approach relates changes in bond lengths of core-hole ionized states to the extent of vibrational fine structure, or Franck-Condon broadening ($\Delta$E), in X-ray photoelectron spectra of ionic compounds. For the extreme case of a monolayer of MgO on Ag(100), the difference in Franck-Condon broadening compared to bulk MgO reflects the different binding situation in the supported oxide (see picture, r=Mg-O distance). {\textcopyright} 2011 WILEY-VCH Verlag GmbH {\&} Co. KGaA, Weinheim.},
author = {Nelin, Connie J. and Bagus, Paul S. and Brown, Matthew A. and Sterrer, Martin and Freund, Hans-Joachim},
doi = {10.1002/anie.201100964},
file = {:home/adam/Downloads/Angew{\_}Chemie{\_}XPS{\_}FC.50{\_}10174{\_}2011.pdf:pdf},
issn = {14337851},
journal = {Angew. Chem. Int. Ed.},
keywords = {MgO,ab initio calculations,heterogeneous catalysis,photoelectron spectroscopy,thin films},
mendeley-groups = {galore},
month = {oct},
number = {43},
pages = {10174--10177},
pmid = {21692154},
title = {{Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals}},
url = {http://doi.wiley.com/10.1002/anie.201100964},
volume = {50},
year = {2011}
}

@article{Numpy2011,
author = {{van der Walt}, St\'{e}fan and Colbert, S. Chris and Varoquaux, Ga\"{e}l},
title = {{The NumPy Array: A Structure for Efficient Numerical Computation}},
journal = {Comput. Sci. Eng.},
volume = {13},
pages = {22--30},
year = {2011},
doi = {10.1109/MCSE.2011.37}
}

@article{Parlinski1997,
abstract = {A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ZrO2 are found using a supercell method in the local-density approximation. The force constants are determined from the Hellmann-Feynman forces induced by the displacement of an atom in the 2×2×2 fcc supercell. This size of the supercell gives “exact” phonon frequencies at $\gamma$,X,L,W Brillouin zone points. The phonon dispersion curves show a pronounced soft mode at the X point, in agreement with the experimentally observed cubic to tetragonal phase transition.},
author = {Parlinski, K and Li, Z Q and Kawazoe, Y},
doi = {10.1103/PhysRevLett.78.4063},
journal = {Phys. Rev. Lett.},
keywords = {Ab initio,Phonons,Phonopy},
mendeley-groups = {CZTS},
mendeley-tags = {Ab initio,Phonons,Phonopy},
number = {21},
pages = {4063--4066},
title = {{First-Principles Determination of the Soft Mode in Cubic ZrO$_{2}$}},
volume = {78},
year = {1997}
}

@article{Regoutz2015,
author = {Regoutz, A. and Egdell, R.G. and Morgan, D.J. and Palgrave, R.G. and T{\'{e}}llez, H. and Skinner, S.J. and Payne, D.J. and Watson, G.W. and Scanlon, D.O.},
doi = {10.1016/j.apsusc.2015.04.106},
file = {:home/adam/Downloads/1-s2.0-S0169433215009563-main.pdf:pdf},
issn = {01694332},
journal = {Appl. Surf. Sci.},
keywords = {Band bending,Ceramic,Dopant solubility,Transparent conducting oxide},
mendeley-groups = {galore},
month = {sep},
pages = {970--982},
publisher = {Elsevier B.V.},
title = {{Electronic and surface properties of Ga-doped In2O3 ceramics}},
url = {http://dx.doi.org/10.1016/j.apsusc.2015.04.106 http://linkinghub.elsevier.com/retrieve/pii/S0169433215009563},
volume = {349},
year = {2015}
}

@article{Regoutz2016,
abstract = {The contributions of Sn 5s and Ti 4s states to the valence band electronic structure of Sn-doped anatase have been identified by hard X-ray photoelectron spectroscopy. The metal s state intensity is strongly enhanced relative to that of O 2p states at high photon energies due to matrix element effects when electrons are detected parallel to the direction of the polarisation vector of the synchrotron beam, but becomes negligible in the perpendicular direction. The experimental spectra in both polarisations are in good agreement with cross section and asymmetry parameter weighted partial densities of states derived from density functional theory calculations.},
author = {Regoutz, A. and Oropeza, F.E. and Poll, C.G. and Payne, D.J. and Palgrave, R.G. and Panaccione, G. and Borgatti, F. and Agrestini, S. and Utsumi, Y. and Tsuei, K.D. and Liao, Y.F. and Watson, G.W. and Egdell, R.G.},
doi = {10.1016/j.cplett.2016.01.013},
file = {:home/adam/Downloads/1-s2.0-S0009261416000269-main.pdf:pdf},
issn = {00092614},
journal = {Chem. Phys. Lett.},
mendeley-groups = {galore},
month = {mar},
pages = {59--63},
publisher = {Elsevier B.V.},
title = {{Identification of metal s states in Sn-doped anatase by polarisation dependent hard X-ray photoelectron spectroscopy}},
url = {http://dx.doi.org/10.1016/j.cplett.2016.01.013 http://linkinghub.elsevier.com/retrieve/pii/S0009261416000269},
volume = {647},
year = {2016}
}

@article{Robinson1923,
author = {Robinson, H},
doi = {10.1098/rspa.1923.0121},
file = {:home/adam/Downloads/455.full.pdf:pdf},
issn = {1364-5021},
journal = {Proc. R. Soc. A Math. Phys. Eng. Sci.},
mendeley-groups = {galore},
month = {nov},
number = {727},
pages = {455--479},
title = {{The Secondary Corpuscular Rays Produced by Homogeneous X-Rays}},
url = {http://rspa.royalsocietypublishing.org/cgi/doi/10.1098/rspa.1923.0121},
volume = {104},
year = {1923}
}

@article{Rutherford1914,
title={{The Connexion between the $\beta$ and $\gamma$ Ray Spectra}},
author = {Rutherford, E.},
journal = {Phil. Mag.},
series = {6},
volume = {28},
number = {165},
month = {Sept},
year = {1914},
pages = {305--319},
doi = {10.1080/14786440908635214},
note = {There are a number of other papers from Rutherford's group in this volume of Phil. Mag. related to the ejection of {$\beta$-rays} (electrons) from samples exposed to {$\gamma$-rays} (photons).}
}

@article{Sathasivam2017,
  title={{Chemical Vapor Deposition Synthesis and Optical Properties of Nb$_{2}$O$_{5}$ thin films with Hybrid Functional Theoretical Insight into Band Structure and Band Gaps}},
  author={Sathasivam, Sanjayan and Williamson, Benjamin Albert Dobson and {Al Thabaiti}, Shaeel A. and Obaid, Abdullah Y and Basahel, Sulaiman N. and Mokhtar, Mohamed and Scanlon, David O. and Carmalt, Claire J. and Parkin, Ivan P.},
  journal={ACS Appl. Mater. Interfaces},
  year={2017},
  publisher={ACS Publications},
  volume={9},
  pages={18031--18038},
  doi={10.1021/acsami.7b00907}
}

@article{Savory2016,
  title={{An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights}},
  author={Savory, Christopher N. and Ganose, Alex M. and Travis, Will and Atri, Ria S. and Palgrave, Robert G. and Scanlon, David O.},
  journal={J. Mater. Chem. A},
  volume={4},
  number={32},
  pages={12648--12657},
  year={2016},
  publisher={Royal Society of Chemistry},
  doi={10.1039/C6TA03376H}
}

@techreport{Scofield1973,
author = {Scofield, J. H.},
institution = {Lawrence Livermore National Laboratory},
title = {{Theoretical photoionization cross sections from 1 to 1500 keV}},
number = {UCRL-51326},
year = {1973},
month = {jan},
doi = {10.1039/C6TA03376H}
}

@article{Skelton2014,
author = {Skelton, Jonathan M. and Parker, Stephen C. and Togo, Atsushi and Tanaka, Isao and Walsh, Aron},
doi = {10.1103/PhysRevB.89.205203},
issn = {1098-0121},
journal = {Phys. Rev. B},
month = {may},
number = {20},
pages = {205203},
title = {{Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles}},
url = {http://link.aps.org/doi/10.1103/PhysRevB.89.205203 https://link.aps.org/doi/10.1103/PhysRevB.89.205203},
volume = {89},
year = {2014}
}

@article{Skelton2015,
author = {Skelton, Jonathan M. and Jackson, Adam J. and Dimitrievska, Mirjana and Wallace, Suzanne K. and Walsh, Aron},
doi = {10.1063/1.4917044},
issn = {2166-532X},
journal = {APL Mater.},
number = {4},
pages = {041102},
title = {{Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu$_{2}$ZnSnS$_{4}$ and Cu$_{2}$ZnSnSe$_{4}$}},
url = {http://scitation.aip.org/content/aip/journal/aplmater/3/4/10.1063/1.4917044},
volume = {3},
year = {2015}
}

@article{Togo2008,
author = {Togo, Atsushi and Oba, Fumiyasu and Tanaka, Isao},
doi = {10.1103/PhysRevB.78.134106},
issn = {1098-0121},
journal = {Phys. Rev. B},
month = {oct},
number = {13},
pages = {134106},
title = {{First-principles calculations of the ferroelastic transition between rutile-type and CaCl$_2$-type SiO$2$ at high pressures}},
url = {http://link.aps.org/doi/10.1103/PhysRevB.78.134106},
volume = {78},
year = {2008}
}

@article{Togo2015,
author = {Togo, Atsushi and Tanaka, Isao},
doi = {10.1016/j.scriptamat.2015.07.021},
issn = {1359-6462},
journal = {Scr. Mater.},
keywords = {first principles phonon calculation,phonopy},
pages = {1--5},
publisher = {Acta Materialia Inc.},
title = {{First principles phonon calculations in materials science}},
url = {http://dx.doi.org/10.1016/j.scriptamat.2015.07.021},
volume = {108},
year = {2015}
}

@article{Togo2015a,
abstract = {We explore the role of entanglement in adiabatic quantum optimization by performing approximate simulations of the real-time evolution of a quantum system while limiting the amount of entanglement. To classically simulate the time evolution of the system with a limited amount of entanglement, we represent the quantum state using matrix-product states and projected entangled-pair states. We show that the probability of finding the ground state of an Ising spin glass on either a planar or non-planar two-dimensional graph increases rapidly as the amount of entanglement in the state is increased. Furthermore, we propose evolution in complex time as a way to improve simulated adiabatic evolution and mimic the effects of thermal cooling of the quantum annealer.},
archivePrefix = {arXiv},
arxivId = {arXiv:1501.06914v1},
author = {Togo, Atsushi and Chaput, Laurent and Tanaka, Isao},
doi = {10.1103/PhysRevB.91.094306},
eprint = {arXiv:1501.06914v1},
isbn = {1098-0121, 1550-235X},
issn = {1098-0121},
journal = {Phys. Rev. B},
month = {mar},
number = {9},
pages = {094306},
title = {{Distributions of phonon lifetimes in Brillouin zones}},
url = {https://link.aps.org/doi/10.1103/PhysRevB.91.094306},
volume = {91},
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