-
Notifications
You must be signed in to change notification settings - Fork 6
/
paper.bib
162 lines (142 loc) · 5.62 KB
/
paper.bib
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
@article{Grau-CrespoEtAl_JPhysCondensMatter2007,
author = {Grau-Crespo, R. and Hamad, S. and Catlow, C. Richard A. and de Leeuw, N. H.},
title = {{Symmetry-adapted configurational modelling of fractional site occupancy in solids}},
journal = {J. Phys.-Condens. Mat.},
year = {2007},
volume = {19},
number = {25},
pages = {256201}
}
@article{OngEtAl_CompMaterSci2013,
author = {Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L and Persson, Kristin A and Ceder, Gerbrand},
title = {{Python Materials Genomics (pymatgen): A robust, open-source Python library for materials analysis}},
journal = {Comp. Mater. Sci.},
year = {2013},
volume = {68},
number = {C},
pages = {314--319},
month = feb
}
@url{bsym_version_1,
Author = {Morgan, Benjamin J.},
Date = {2016-01-15},
Date-Added = {2016-07-15 10:28:25 +0000},
Date-Modified = {2017-07-02 18:49:38 +0000},
Title = {\texttt{bsym} - A Basic Symmetry Module},
Urldate = {22/07/17},
Bdsk-Url-1 = {https://github.com/bjmorgan/bsym},
Bdsk-Url-2 = {10.5281/zenodo.833875}
}
@article{LudwigEtAl_PhysRevB2011,
Author = {Ludwig, Christian D. R. and Gruhn, Thomas and Felser, Claudia and Windeln, Johannes},
Date-Added = {2017-07-25 12:49:40 +0000},
Date-Modified = {2017-07-25 12:49:54 +0000},
Journal = {Phys. Rev. B},
Month = may,
Number = {17},
Pages = {622--8},
Title = {Defect structures in {C}u{I}n{S}e$_2$: A combination of Monte Carlo simulations and density functional theory},
Volume = {83},
Year = {2011}}
@article{GanoseAndScanlon_JMaterChemA2016,
Author = {Ganose, Alex M. and Scanlon, David O.},
Date-Added = {2017-07-25 10:59:19 +0000},
Date-Modified = {2017-07-25 10:59:32 +0000},
Journal = {J. Mater. Chem. A},
Month = feb,
Pages = {1467--1475},
Title = {Band gap and work function tailoring of {S}n{O}$_2$ for improved transparent conducting ability in photovoltaics},
Volume = {4},
Year = {2016}}
@article{MorganAndWatson_JPhysChemLett2011,
Author = {Morgan, Benjamin J. and Watson, Graeme W.},
Date-Added = {2012-04-02 17:49:13 +0000},
Date-Modified = {2015-11-16 08:26:50 +0000},
Journal = {J. Phys. Chem. Lett.},
Month = jun,
Pages = {1657---1611},
Title = {The Role of Lithium Ordering in the {L}i$_x${T}i{O}$_2$ Anatase $\to$ Titanate Phase Transition},
Volume = {2},
Year = {2011}}
@article{GrieshammerEtAl_PhysChemChemPhys2014,
Author = {Grieshammer, Steffen and Grope, Benjamin O. H. and Koettgen, Julius and Martin, Manfred},
Date-Added = {2017-07-25 13:19:16 +0000},
Date-Modified = {2017-07-25 13:19:32 +0000},
Journal = {Phys. Chem. Chem. Phys.},
Number = {21},
Pages = {9974--13},
Title = {A combined {DFT}+$U$ and {M}onte {C}arlo study on rare earth doped ceria},
Volume = {16},
Year = {2014}}
@article{DaltonEtAl_ChemMater2012,
Author = {Dalton, Andrew S. and Belak, Anna A. and Van Der Ven, Anton},
Date-Added = {2012-05-22 16:18:00 +0000},
Date-Modified = {2012-05-22 16:18:24 +0000},
Journal = {Chem. Mater.},
Month = apr,
Pages = {1568--1574},
Title = {Thermodynamics of Lithium in {T}i{O}$_2$({B}) from First Principles},
Volume = {24},
Year = {2012}}
@article{ZungerEtAl_PhysRevLett1990,
Author = {Zunger, A. and Wei, S.H. and Ferreria, L. G. and Bernard, J. E.},
Date-Added = {2017-07-25 06:16:03 +0000},
Date-Modified = {2017-07-25 06:16:38 +0000},
Journal = {Phys. Rev. Lett.},
Number = {3},
Pages = {353--356},
Title = {Special Quasirandom Structures},
Volume = {65},
Year = {1990}}
@article{VanDeWalleAndCeder_JPhaseEquil2002,
Author = {van de Walle, A. and Ceder, Gerbrand},
Date-Added = {2017-07-25 06:17:48 +0000},
Date-Modified = {2017-07-25 13:21:33 +0000},
Journal = {J. Phase Equil.},
Month = aug,
Number = {4},
Pages = {348--359},
Title = {Automating first-principles phase diagram calculations},
Volume = {23},
Year = {2002}}
@misc{CASM_v0.2.1,
Date-Added = {2017-07-25 06:24:40 +0000},
Date-Modified = {2017-07-25 06:25:52 +0000},
Doi = {10.5281/zenodo.546148},
Howpublished = {Available from https://github.com/prisms-center/CASMcode},
Title = {CASM, v0.2.1},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.5281/zenodo.546148}}
@article{TompsettAndIslam_ChemMater2013,
Author = {Tompsett, David A. and Islam, M. Saiful},
Date-Added = {2017-07-25 06:34:44 +0000},
Date-Modified = {2017-07-25 06:35:08 +0000},
Journal = {Chem. Mater.},
Month = jun,
Number = {12},
Pages = {2515--2526},
Title = {Electrochemistry of Hollandite $\alpha$-{M}n{O}$_2$: {L}i-Ion and {N}a-Ion Insertion and {L}i$_2${O} Incorporation},
Volume = {25},
Year = {2013}}
@article{MorganEtAl_JMaterChemA2016,
Author = {Morgan, Benjamin J. and Carrasco, Javier and Teobaldi, Gilberto},
Date-Added = {2017-04-03 11:28:26 +0000},
Date-Modified = {2017-04-03 11:28:26 +0000},
Journal = {J. Mater. Chem. A},
Month = oct,
Number = {43},
Pages = {17180--17192},
Title = {Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry: a {DFT} study of lithium titanate spinel surfaces},
Volume = {4},
Year = {2016}}
@article{LerchEtAl_ModellingSimulMaterSciEng2009,
Author = {Lerch, D. and Wieckhorst, O. and Hart, G. L. W. and Forcade, R. W. and M{\"u}ller, S.},
Date-Added = {2017-08-18 10:07:39 +0000},
Date-Modified = {2017-08-18 10:07:39 +0000},
Journal = {Modelling Simul. Mater. Sci. Eng.},
Month = jun,
Number = {5},
Pages = {055003--20},
Title = {{UNCLE}: a code for constructing cluster expansions for arbitrary lattices with minimal user-input},
Volume = {17},
Year = {2009}}