-
1
-
-
70749129175
-
Building blocks of life: Growing the seeds of homochirality
-
Fletcher, S. P. Building blocks of life: growing the seeds of homochirality. Nat. Chem. 1, 692-693 (2009).
-
(2009)
Nat. Chem.
, vol.1
, pp. 692-693
-
-
Fletcher, S.P.1
-
3
-
-
0037245139
-
Quantitative symmetry and chirality of the molecular building blocks of quartz
-
Yogev-Einot, D. & Avnir, D. Quantitative symmetry and chirality of the molecular building blocks of quartz. Chem. Mater. 15, 464-472 (2003).
-
(2003)
Chem. Mater.
, vol.15
, pp. 464-472
-
-
Yogev-Einot, D.1
Avnir, D.2
-
4
-
-
0042709818
-
Chiral selection on inorganic crystalline surfaces
-
Hazen, R. M. & Sholl, D. S. Chiral selection on inorganic crystalline surfaces. Nat. Mater. 2, 367-374 (2003).
-
(2003)
Nat. Mater.
, vol.2
, pp. 367-374
-
-
Hazen, R.M.1
Sholl, D.S.2
-
5
-
-
0032679818
-
Ferroelectric ceramics: History and technology
-
Haertling, G. H. Ferroelectric ceramics: history and technology. J. Am. Ceram. Soc. 82, 797-818 (1999).
-
(1999)
J. Am. Ceram. Soc.
, vol.82
, pp. 797-818
-
-
Haertling, G.H.1
-
6
-
-
4544243731
-
Asymmetric cation coordination in oxide materials: Influence of lone-pair cations on the intra-octahedral distortion in d0 transition metals
-
Halasyamani, P. S. Asymmetric cation coordination in oxide materials: influence of lone-pair cations on the intra-octahedral distortion in d0 transition metals. Chem. Mater. 16, 3586-3592 (2004).
-
(2004)
Chem. Mater.
, vol.16
, pp. 3586-3592
-
-
Halasyamani, P.S.1
-
7
-
-
33746583598
-
Distortions in octahedrally coordinated d0 transition metal oxides: A continuous symmetry measures approach
-
Ok, K. M. et al. Distortions in octahedrally coordinated d0 transition metal oxides: a continuous symmetry measures approach. Chem. Mater. 18, 3176-3183 (2006).
-
(2006)
Chem. Mater.
, vol.18
, pp. 3176-3183
-
-
Ok, K.M.1
-
8
-
-
26744461416
-
Towards a grammar of crystal packing
-
Brock, C. P. & Dunitz, J. D. Towards a grammar of crystal packing. Chem. Mater. 6, 1118-1127 (1994).
-
(1994)
Chem. Mater.
, vol.6
, pp. 1118-1127
-
-
Brock, C.P.1
Dunitz, J.D.2
-
9
-
-
0000618539
-
3: An intrinsic quantum paraelectric below 4 K
-
3: an intrinsic quantum paraelectric below 4 K. Phys. Rev. B 19, 3593-3602 (1979).
-
(1979)
Phys. Rev. B
, vol.19
, pp. 3593-3602
-
-
Müller, K.A.1
Burkard, H.2
-
11
-
-
79952410417
-
Hybrid improper ferroelectricity: A mechanism for controllable polarization-magnetization coupling
-
Benedek, N. A. & Fennie, C. J. Hybrid improper ferroelectricity: a mechanism for controllable polarization-magnetization coupling. Phys. Rev. Lett. 106, 107204 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 107204
-
-
Benedek, N.A.1
Fennie, C.J.2
-
12
-
-
84930656573
-
Understanding ferroelectricity in layered perovskites: New ideas and insights from theory and experiments
-
Benedek, N. A., Rondinelli, J. M., Djani, H., Ghosez, P. & Lightfoot, P. Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments. Dalton Trans. 44, 10543-10558 (2015).
-
(2015)
Dalton Trans.
, vol.44
, pp. 10543-10558
-
-
Benedek, N.A.1
Rondinelli, J.M.2
Djani, H.3
Ghosez, P.4
Lightfoot, P.5
-
13
-
-
84863938714
-
Half-Heusler semiconductors as piezoelectrics
-
Roy, A., Bennett, J. W., Rabe, K. M. & Vanderbilt, D. Half-Heusler semiconductors as piezoelectrics. Phys. Rev. Lett. 109, 037602 (2012).
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 037602
-
-
Roy, A.1
Bennett, J.W.2
Rabe, K.M.3
Vanderbilt, D.4
-
14
-
-
84964216500
-
Accelerated search for materials with targeted properties by adaptive design
-
Xue, D. et al. Accelerated search for materials with targeted properties by adaptive design. Nat. Commun. 7, 11241 (2016).
-
(2016)
Nat. Commun.
, vol.7
, pp. 11241
-
-
Xue, D.1
-
15
-
-
84891805139
-
Crystal-chemistry guidelines for noncentrosymmetric A2BO4 Ruddlesden-Popper oxides
-
Balachandran, P. V., Puggioni, D. & Rondinelli, J. M. Crystal-chemistry guidelines for noncentrosymmetric A2BO4 Ruddlesden-Popper oxides. Inorg. Chem. 53, 336-348 (2014).
-
(2014)
Inorg. Chem.
, vol.53
, pp. 336-348
-
-
Balachandran, P.V.1
Puggioni, D.2
Rondinelli, J.M.3
-
18
-
-
84923899739
-
Tuning optical properties of transparent conducting barium stannate by dimensional reduction
-
Li, Y., Zhang, L., Ma, Y. & Singh, D. J. Tuning optical properties of transparent conducting barium stannate by dimensional reduction. APL Mater. 3, 011102 (2015).
-
(2015)
APL Mater.
, vol.3
, pp. 011102
-
-
Li, Y.1
Zhang, L.2
Ma, Y.3
Singh, D.J.4
-
19
-
-
84973468895
-
'Ferroelectric' metals reexamined: Fundamental mechanisms and design considerations for new materials
-
Benedek, N. A. & Birol, T. 'Ferroelectric' metals reexamined: fundamental mechanisms and design considerations for new materials. J. Mater. Chem. C 4, 4000-4015 (2016).
-
(2016)
J. Mater. Chem. C
, vol.4
, pp. 4000-4015
-
-
Benedek, N.A.1
Birol, T.2
-
20
-
-
84969895317
-
Polar metals by geometric design
-
Kim, T. H. et al. Polar metals by geometric design. Nature 533, 68-72 (2016).
-
(2016)
Nature
, vol.533
, pp. 68-72
-
-
Kim, T.H.1
-
22
-
-
0000890990
-
Structural and magnetization density studies of La2NiO4
-
Lander, G. H., Brown, P. J., Spalek, J. & Honig, J. M. Structural and magnetization density studies of La2NiO4. Phys. Rev. B 40, 4463-4471 (1989).
-
(1989)
Phys. Rev. B
, vol.40
, pp. 4463-4471
-
-
Lander, G.H.1
Brown, P.J.2
Spalek, J.3
Honig, J.M.4
-
23
-
-
7044241255
-
Cation and spin ordering in the n=1 Ruddlesden-Popper phase La2Sr2LiRuO8
-
Rodgers, J. A., Battle, P. D., Dupré, N., Grey, C. P. & Sloan, J. Cation and spin ordering in the n=1 Ruddlesden-Popper phase La2Sr2LiRuO8. Chem. Mater. 16, 4257-4266 (2004).
-
(2004)
Chem. Mater.
, vol.16
, pp. 4257-4266
-
-
Rodgers, J.A.1
Battle, P.D.2
Dupré, N.3
Grey, C.P.4
Sloan, J.5
-
25
-
-
84908688806
-
3)n: Lead-free layered ferroelectric materials with large spontaneous polarization
-
3)n: lead-free layered ferroelectric materials with large spontaneous polarization. J. Appl. Phys. 116, 174101 (2014).
-
(2014)
J. Appl. Phys.
, vol.116
, pp. 174101
-
-
Zhang, R.-Z.1
-
26
-
-
84955152273
-
Inductive crystal field control in layered metal oxides with correlated electrons
-
Balachandran, P. V., Cammarata, A., Nelson-Cheeseman, B. B., Bhattacharya, A. & Rondinelli, J. M. Inductive crystal field control in layered metal oxides with correlated electrons. APL Mater. 2, 076110 (2014).
-
(2014)
APL Mater.
, vol.2
, pp. 076110
-
-
Balachandran, P.V.1
Cammarata, A.2
Nelson-Cheeseman, B.B.3
Bhattacharya, A.4
Rondinelli, J.M.5
-
27
-
-
84929990368
-
Massive band gap variation in layered oxides through cation ordering
-
Balachandran, P. V. & Rondinelli, J. M. Massive band gap variation in layered oxides through cation ordering. Nat. Commun. 6, 6191 (2015).
-
(2015)
Nat. Commun.
, vol.6
, pp. 6191
-
-
Balachandran, P.V.1
Rondinelli, J.M.2
-
28
-
-
84937861322
-
Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates
-
Cammarata, A. & Rondinelli, J. M. Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates. Phys. Rev. B 92, 014102 (2015).
-
(2015)
Phys. Rev. B
, vol.92
, pp. 014102
-
-
Cammarata, A.1
Rondinelli, J.M.2
-
29
-
-
84970024157
-
Investigations of metastable Ca2IrO4 epitaxial thin-films: Systematic comparison with Sr2IrO4 and Ba2IrO4
-
Souri, M. et al. Investigations of metastable Ca2IrO4 epitaxial thin-films: systematic comparison with Sr2IrO4 and Ba2IrO4. Scientific Rep. 6, 25967 (2016).
-
(2016)
Scientific Rep.
, vol.6
, pp. 25967
-
-
Souri, M.1
-
30
-
-
36849116779
-
Orbital radii of atoms and ions
-
Waber, J. T. & Cromer, D. T. Orbital radii of atoms and ions. J. Chem. Phys. 42, 4116-4123 (1965).
-
(1965)
J. Chem. Phys.
, vol.42
, pp. 4116-4123
-
-
Waber, J.T.1
Cromer, D.T.2
-
31
-
-
77953902286
-
Diagrammatic separation of different crystal structures of A2BX4 compounds without energy minimization: A pseudopotential orbital radii approach
-
Zhang, X. & Zunger, A. Diagrammatic separation of different crystal structures of A2BX4 compounds without energy minimization: a pseudopotential orbital radii approach. Adv. Funct. Mater. 20, 1944-1952 (2010).
-
(2010)
Adv. Funct. Mater.
, vol.20
, pp. 1944-1952
-
-
Zhang, X.1
Zunger, A.2
-
32
-
-
84963761131
-
3 from DFT, statistical inference, and experiments
-
3 from DFT, statistical inference, and experiments. Phys. Rev. B 93, 144111 (2016).
-
(2016)
Phys. Rev. B
, vol.93
, pp. 144111
-
-
Balachandran, P.V.1
Xue, D.2
Lookman, T.3
-
33
-
-
85027951044
-
Polar cation ordering: A route to introducing 410% bond strain into layered oxide films
-
Nelson-Cheeseman, B. B. et al. Polar cation ordering: a route to introducing 410% bond strain into layered oxide films. Adv. Funct. Mater. 24, 6884-6891 (2014).
-
(2014)
Adv. Funct. Mater.
, vol.24
, pp. 6884-6891
-
-
Nelson-Cheeseman, B.B.1
-
34
-
-
0346586663
-
SMOTE: Synthetic Minority over sampling Technique
-
Chawla, N. V., Bowyer, K. W., Hall, L. O. & Kegelmeyer, W. P. SMOTE: Synthetic Minority Over sampling Technique. J. Artif. Int. Res. 16, 321-357 (2002).
-
(2002)
J. Artif. Int. Res.
, vol.16
, pp. 321-357
-
-
Chawla, N.V.1
Bowyer, K.W.2
Hall, L.O.3
Kegelmeyer, W.P.4
-
35
-
-
84926525100
-
Coupling different methods for overcoming the class imbalance problem
-
Nanni, L., Fantozzi, C. & Lazzarini, N. Coupling different methods for overcoming the class imbalance problem. Neurocomputing 158, 48-61 (2015).
-
(2015)
Neurocomputing
, vol.158
, pp. 48-61
-
-
Nanni, L.1
Fantozzi, C.2
Lazzarini, N.3
-
36
-
-
84940037979
-
Materials prediction via classification learning
-
Balachandran, P. V., Theiler, J., Rondinelli, J. M. & Lookman, T. Materials prediction via classification learning. Scientific Rep. 5, 13285 (2015).
-
(2015)
Scientific Rep.
, vol.5
, pp. 13285
-
-
Balachandran, P.V.1
Theiler, J.2
Rondinelli, J.M.3
Lookman, T.4
-
37
-
-
76749092270
-
The WEKA Data Mining Software: An update
-
Hall, M. et al. The WEKA Data Mining Software: an update. SIGKDD Explor. Newsl. 11, 10-18 (2009).
-
(2009)
SIGKDD Explor. Newsl.
, vol.11
, pp. 10-18
-
-
Hall, M.1
-
39
-
-
84925425769
-
Big data of materials science: Critical role of the descriptor
-
Ghiringhelli, L. M., Vybiral, J., Levchenko, S. V., Draxl, C. & Scheffler, M. Big data of materials science: Critical role of the descriptor. Phys. Rev. Lett. 114, 105503 (2015).
-
(2015)
Phys. Rev. Lett.
, vol.114
, pp. 105503
-
-
Ghiringhelli, L.M.1
Vybiral, J.2
Levchenko, S.V.3
Draxl, C.4
Scheffler, M.5
-
40
-
-
84899448780
-
New perovskite-related structure family of oxide-ion conducting materials NdBaInO4
-
Fujii, K. et al. New perovskite-related structure family of oxide-ion conducting materials NdBaInO4. Chem. Mater. 26, 2488-2491 (2014).
-
(2014)
Chem. Mater.
, vol.26
, pp. 2488-2491
-
-
Fujii, K.1
-
41
-
-
85013215757
-
-
Balachandran, P. V., Young, J., Lookman, T. & Rondinelli, J. M. Learning from data to design functional materials without inversion symmetry (Datasets). doi:10.6084/m9.figshare.4264190.v1 (2016).
-
(2016)
Learning from Data to Design Functional Materials Without Inversion Symmetry (Datasets)
-
-
Balachandran, P.V.1
Young, J.2
Lookman, T.3
Rondinelli, J.M.4
-
42
-
-
0032641656
-
Metal-insulator transitions in layered ruthenates
-
Maeno, Y., Nakatsuji, S. & Ikeda, S. Metal-insulator transitions in layered ruthenates. Mater. Sci. Eng. B 63, 70-75 (1999).
-
(1999)
Mater. Sci. Eng. B
, vol.63
, pp. 70-75
-
-
Maeno, Y.1
Nakatsuji, S.2
Ikeda, S.3
-
43
-
-
84944648082
-
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
-
Shannon, R. D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr. A 32, 751-767 (1976).
-
(1976)
Acta Crystallogr. A
, vol.32
, pp. 751-767
-
-
Shannon, R.D.1
-
44
-
-
0037799714
-
Hybrid functionals based on a screened Coulomb potential
-
Heyd, J., Scuseria, G. E. & Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207-8215 (2003).
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8207-8215
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
45
-
-
84867830195
-
Physical properties of transparent perovskite oxides (Ba,La)SnO3 with high electrical mobility at room temperature
-
Kim, H. J. et al. Physical properties of transparent perovskite oxides (Ba,La)SnO3 with high electrical mobility at room temperature. Phys. Rev. B 86, 165205 (2012).
-
(2012)
Phys. Rev. B
, vol.86
, pp. 165205
-
-
Kim, H.J.1
-
46
-
-
0001667298
-
Electronic structure and magnetism in Ru-based perovskites
-
Mazin, I. I. & Singh, D. J. Electronic structure and magnetism in Ru-based perovskites. Phys. Rev. B 56, 2556-2571 (1997).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 2556-2571
-
-
Mazin, I.I.1
Singh, D.J.2
-
47
-
-
54449090103
-
Electronic properties of bulk and thin film SrRuO3: Search for the metal-insulator transition
-
Rondinelli, J. M., Caffrey, N. M., Sanvito, S. & Spaldin, N. A. Electronic properties of bulk and thin film SrRuO3: search for the metal-insulator transition. Phys. Rev. B 78, 155107 (2008).
-
(2008)
Phys. Rev. B
, vol.78
, pp. 155107
-
-
Rondinelli, J.M.1
Caffrey, N.M.2
Sanvito, S.3
Spaldin, N.A.4
-
48
-
-
0042418473
-
4 induced by orbital ordering
-
4 induced by orbital ordering. Phys. Rev. Lett. 91, 056403 (2003).
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 056403
-
-
Jung, J.H.1
-
50
-
-
35748939379
-
First-principles determination of multicomponent hydride phase diagrams: Application to the Li-Mg-N-H system
-
Akbarzadeh, A. R., Ozoliņš, V. & Wolverton, C. First-principles determination of multicomponent hydride phase diagrams: application to the Li-Mg-N-H system. Adv. Mater. 19, 3233-3239 (2007).
-
(2007)
Adv. Mater.
, vol.19
, pp. 3233-3239
-
-
Akbarzadeh, A.R.1
Ozoliņš, V.2
Wolverton, C.3
-
51
-
-
84887236786
-
Materials design and discovery with high-throughput density functional theory: The Open Quantum Materials Database (OQMD)
-
Saal, J. E., Kirklin, S., Aykol, M., Meredig, B. & Wolverton, C. Materials design and discovery with high-throughput density functional theory: the Open Quantum Materials Database (OQMD). JOM 65, 1501-1509 (2013).
-
(2013)
JOM
, vol.65
, pp. 1501-1509
-
-
Saal, J.E.1
Kirklin, S.2
Aykol, M.3
Meredig, B.4
Wolverton, C.5
-
52
-
-
84964678877
-
Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations
-
Körbel, S., Marques, M. A. L. & Botti, S. Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations. J. Mater. Chem. C 4, 3157-3167 (2016).
-
(2016)
J. Mater. Chem. C
, vol.4
, pp. 3157-3167
-
-
Körbel, S.1
Marques, M.A.L.2
Botti, S.3
-
53
-
-
85013215757
-
-
Balachandran, P. V., Young, J., Lookman, T. & Rondinelli, J. M. Learning from data to design functional materials without inversion symmetry (CIF files). doi:10.6084/m9.figshare.4264214.v1 (2016).
-
(2016)
Learning from Data to Design Functional Materials Without Inversion Symmetry (CIF Files)
-
-
Balachandran, P.V.1
Young, J.2
Lookman, T.3
Rondinelli, J.M.4
-
54
-
-
84939220077
-
Research update: Towards designed functionalities in oxide-based electronic materials
-
Rondinelli, J. M., Poeppelmeier, K. R. & Zunger, A. Research update: towards designed functionalities in oxide-based electronic materials. APL Mater. 3, 080702 (2015).
-
(2015)
APL Mater.
, vol.3
, pp. 080702
-
-
Rondinelli, J.M.1
Poeppelmeier, K.R.2
Zunger, A.3
-
55
-
-
84925727695
-
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
-
Gautier, R. et al. Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. Nat. Chem. 7, 308-316 (2015).
-
(2015)
Nat. Chem.
, vol.7
, pp. 308-316
-
-
Gautier, R.1
-
56
-
-
80051765814
-
Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning
-
Balachandran, P. V., Broderick, S. R. & Rajan, K. Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning. Proc. R. Soc. Ser. A 467, 2271-2290 (2011).
-
(2011)
Proc. R. Soc. Ser. A
, vol.467
, pp. 2271-2290
-
-
Balachandran, P.V.1
Broderick, S.R.2
Rajan, K.3
-
57
-
-
84964739603
-
Symmetry guide to ferroaxial transitions
-
Hlinka, J., Privratska, J., Ondrejkovic, P. & Janovec, V. Symmetry guide to ferroaxial transitions. Phys. Rev. Lett. 116, 177602 (2016).
-
(2016)
Phys. Rev. Lett.
, vol.116
, pp. 177602
-
-
Hlinka, J.1
Privratska, J.2
Ondrejkovic, P.3
Janovec, V.4
-
59
-
-
9944246272
-
Bilbao Crystallographic Server: Useful databases and tools for phase-transition studies
-
Kroumova, E. et al. Bilbao Crystallographic Server: useful databases and tools for phase-transition studies. Phase Transit. 76, 155-170 (2003).
-
(2003)
Phase Transit.
, vol.76
, pp. 155-170
-
-
Kroumova, E.1
-
62
-
-
72949087964
-
Supervised learning with decision tree-based methods in computational and systems biology
-
Geurts, P., Irrthum, A. & Wehenkel, L. Supervised learning with decision tree-based methods in computational and systems biology. Mol. BioSyst. 5, 1593-1605 (2009).
-
(2009)
Mol. BioSyst.
, vol.5
, pp. 1593-1605
-
-
Geurts, P.1
Irrthum, A.2
Wehenkel, L.3
-
63
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. 21, 395502 (2009).
-
(2009)
J. Phys.
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
-
64
-
-
20544463457
-
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
-
Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892-7895 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892-7895
-
-
Vanderbilt, D.1
-
65
-
-
41849095114
-
Restoring the density-gradient expansion for exchange in solids and surfaces
-
Perdew, J. P. et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 136406
-
-
Perdew, J.P.1
-
66
-
-
84906542355
-
Pseudopotentials periodic table: From H to Pu
-
Dal Corso, A. Pseudopotentials periodic table: from H to Pu. Comput. Mater. Sci. 95, 337-350 (2014).
-
(2014)
Comput. Mater. Sci.
, vol.95
, pp. 337-350
-
-
Dal Corso, A.1
-
67
-
-
0842334138
-
Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements
-
Dudarev, S. L., Peng, L.-M., Savrasov, S. Y. & Zuo, J.-M. Correlation effects in the ground-state charge density of Mott insulating NiO: a comparison of ab initio calculations and high-energy electron diffraction measurements. Phys. Rev. B 61, 2506-2512 (2000).
-
(2000)
Phys. Rev. B
, vol.61
, pp. 2506-2512
-
-
Dudarev, S.L.1
Peng, L.-M.2
Savrasov, S.Y.3
Zuo, J.-M.4
-
68
-
-
55149100594
-
First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures
-
Togo, A., Oba, F. & Tanaka, I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B 78, 134106 (2008).
-
(2008)
Phys. Rev. B
, vol.78
, pp. 134106
-
-
Togo, A.1
Oba, F.2
Tanaka, I.3
-
69
-
-
12844286241
-
Ab initio molecular dynamics for liquid metals
-
Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558-561 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558-561
-
-
Kresse, G.1
Hafner, J.2
-
70
-
-
0030190741
-
Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
Kresse, G. & Furthmüller, J. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15-50 (1996).
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
71
-
-
25744460922
-
Projector augmented-wave method
-
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953-17979 (1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
72
-
-
0000752158
-
Ab initio calculation of the low-frequency Raman cross section in silicon
-
Baroni, S. & Resta, R. Ab initio calculation of the low-frequency Raman cross section in silicon. Phys. Rev. B 33, 5969-5971 (1986).
-
(1986)
Phys. Rev. B
, vol.33
, pp. 5969-5971
-
-
Baroni, S.1
Resta, R.2
-
73
-
-
33144466298
-
Linear optical properties in the PAW methodology
-
Gajdos, M., Hummer, K., Kresse, G., Furthmuller, J. & Bechstedt, F. Linear optical properties in the PAW methodology. Phys. Rev. B 73, 045112 (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 045112
-
-
Gajdos, M.1
Hummer, K.2
Kresse, G.3
Furthmuller, J.4
Bechstedt, F.5
-
76
-
-
17344382244
-
Synthesis, structure and microstructure of the layered compounds Ln1-xSr1+xCoO4 (Ln: La, Nd and Gd)
-
Sánchez-Andújar, M. & Señarís-Rodríguez, M. A. Synthesis, structure and microstructure of the layered compounds Ln1-xSr1+xCoO4 (Ln: La, Nd and Gd). Solid State Sci. 6, 21-27 (2004).
-
(2004)
Solid State Sci.
, vol.6
, pp. 21-27
-
-
Sánchez-Andújar, M.1
Señarís-Rodríguez, M.A.2
-
77
-
-
84925964894
-
Crystal structure and physical properties of Cr and Mn oxides with 3d3 electronic configuration and a K2NiF4-type structure
-
Kao, T.-H. et al. Crystal structure and physical properties of Cr and Mn oxides with 3d3 electronic configuration and a K2NiF4-type structure. J. Mater. Chem. C 3, 3452-3459 (2015).
-
(2015)
J. Mater. Chem. C
, vol.3
, pp. 3452-3459
-
-
Kao, T.-H.1
-
78
-
-
0040003856
-
Phase transitions and magnetic behaviour of R1-xCa1+xCrO4 oxides (R=Y or Sm) (0rxr0.5)
-
Romero, J. et al. Phase transitions and magnetic behaviour of R1-xCa1+xCrO4 oxides (R=Y or Sm) (0rxr0.5). J. Alloys Compd. 225, 203-207 (1995).
-
(1995)
J. Alloys Compd.
, vol.225
, pp. 203-207
-
-
Romero, J.1
-
80
-
-
84973647179
-
High-pressure and high-temperature synthesis and physical properties of Ca2CrO4 solid
-
Cao, L. P. et al. High-pressure and high-temperature synthesis and physical properties of Ca2CrO4 solid. AIP Adv. 6, 055010 (2016).
-
(2016)
AIP Adv.
, vol.6
, pp. 055010
-
-
Cao, L.P.1
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