Published
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Ab initio elasticity at finite temperature and stress in ferroelectrics
Mark A. Mathis, Chris A. Marianetti
Phys. Rev. B 110, L140101 (2024) -
Benchmarking machine learning interatomic
potentials via phonon anharmonicity
Sasaank Bandi, Chao Jiang, and Chris A. Marianetti
Mach. Learn.: Sci. Technol. 5 030502 (2024) -
Phonon thermal transport in UO2 via self-consistent perturbation theory
Shuxiang Zhou, Enda Xiao, Hao Ma, Krzysztof Gofryk, Chao Jiang, Michael E. Manley, David H. Hurley, and Chris A. Marianetti
Phys. Rev. Lett. 132, 106502 (2024) -
Machine learning potential assisted exploration of complex
defect potential energy surfaces
C. Jiang, C. A. Marianetti, M. Khafizov, and D. H. Hurley
NPG Computational Materials 10, 21 (2024) -
First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
L. Malakkal, A. Katre, S. Zhou, C. Jiang, D. H. Hurley, C. A. Marianetti, and M. Khafizov
Phys. Rev. Mater. 8, 025401 (2024) -
Magnetism and Metallicity in Moiré Transition Metal Dichalcogenides
Patrick Tscheppe, Jiawei Zang, Marcel Klett, Seher Karakuzu, Armelle Celarier, Zhengqian Cheng, Chris A. Marianetti, Thomas A. Maier, Michel Ferrero, Andrew J. Millis, Thomas Schafer
Proceedings of the National Academy of Sciences 121, e2311486121 (2024) -
Impacts of irradiation-induced nanostructure on phonon linewidths and thermal conductivity in U-Zr alloy
Hao Ma, Zilong Hua, Amrita Sen, Tiankai Yao, Matthew S. Bryan, Ahmet Alatas, Erika K. Nosal, Saqeeb Adnan, Enda Xiao, Aaron French, Mukesh Bachhav, Chris A. Marianetti, Marat Khafizov, Lin Shao, Lingfeng He, Janelle P. Wharry, David H. Hurley, and Michael E. Manley
Phys. Rev. B 108, 104318 (2023) -
Gauge constrained algorithm of VDAT at N=3 for the multi-orbital Hubbard model
Zhengqian Cheng and Chris A. Marianetti
Phys. Rev. B 108, 035127 (2023) -
Precisely computing phonons via irreducible derivatives
Sasaank Bandi and Chris A. Marianetti
Phys. Rev. B 107, 174302 (2023) -
Anharmonic phonon behavior via irreducible derivatives: self-consistent perturbation
theory and molecular dynamics
Enda Xiao and Chris A. Marianetti
Phys. Rev. B 107, 094303 (2023) -
Precise ground state of multi-orbital Mott systems via the variational discrete action theory
Zhengqian Cheng and Chris A. Marianetti
Phys. Rev. B 106, 205129 (2022) -
Advances in actinide thin films: synthesis, properties, and future directions
K. D. Vallejo, F. Kabir, N. Poudel, C. A. Marianetti, D. H. Hurley, P. J. Simmonds, C. A. Dennett, K. Gofryk
Rep. Prog. Phys. 85 123101 (2022) -
Validating First-Principles Phonon Lifetimes via Inelastic Neutron Scattering
E. Xiao, H. Ma, M.S. Bryan, L. Fu, J.M. Mann, B. Winn, D.L. Abernathy, R.P. Hermann, A.R. Khanolkar, C.A. Dennett, D.H. Hurley, M.E. Manley, and C.A. Marianetti
Phys. Rev. B 106, 144310 (2022) -
Capturing the ground state of uranium dioxide from first principles: crystal distortion, magnetic structure, and phonons
Shuxiang Zhou, Hao Ma, Enda Xiao, Krzysztof Gofryk, Chao Jiang, Michael E. Manley, David H. Hurley, Chris A. Marianetti
Phys. Rev. B 106, 125134 (2022) -
The generalized quasiharmonic approximation via space group irreducible derivatives
Mark A. Mathis, Amey Khanolkar, Lyuwen Fu, Matthew S. Bryan, Cody A. Dennett, Karl Rickert, J. Matthew Mann, Barry Winn, Douglas L. Abernathy, Michael E. Manley, David H. Hurley, Chris A. Marianetti
Phys. Rev. B 106, 014314 (2022) -
Thermal Energy Transport in Oxide Nuclear Fuel
D.H. Hurley, A. El-azab, M.S. Bryan, M. Cooper, C.A. Dennett, K. Gofryk, L.F. He, M. Khafizov, G.H. Lander, M.E. Manley, J.M. Mann, C.A. Marianetti, K. Rickert, F.A. Selim, M.R. Tonks, and J.P. Wharry
Chem. Rev. 122, 3711 (2022) -
Assessment of empirical interatomic potential to predict thermal conductivity in tho2 and uo2
M.M. Jin, M. Khafizov, C. Jiang, S.X. Zhou, C.A. Marianetti, M.S. Bryan, M.E. Manley, and D.H. Hurley
Journal Of Physics-condensed Matter 33, 275402 (2021) -
An integrated experimental and computational investigation of defect and microstructural effects on thermal transport in thorium dioxide
C.A. Dennett, W.R. Deskins, M. Khafizov Z.L. Hua, A. Khanolkar, K. Bawane, L.W. Fu, J.M. Mann, C.A. Marianetti, L.F. He, D.H. Hurley, and A. El-azab
Acta Materialia 213, 116934 (2021) -
Variational Discrete Action Theory
Z. Cheng and C.A. Marianetti
Phys. Rev. Lett. 126, 206402 (2021) -
Foundations of Variational Discrete Action Theory
Z. Cheng and C.A. Marianetti
Phys. Rev. B 103, 195138 (2021) -
Magnetic, transport and thermal properties of delta-phase UZr2
X. Ding, T. Yao, L. Fu, Z. Hua, J. Harp, C.A. Marianetti, M. Neupane, M.E. Manley, D. Hurley, and K. Gofryk
Philosophical Magazine Letters 101, 1 (2021) -
Nonlinear propagating modes beyond the phonons in fluorite-structured crystals
M.S. Bryan, L. Fu, K. Rickert, D. Turner, T.A. Prusnick, J.M. Mann, D.L. Abernathy, C.A. Marianetti , and M.E. Manley
Communications Physics 3, 217 (2020) -
Compositional phase stability of correlated electron materials within DFT+DMFT
E.B. Isaacs and C.A. Marianetti
Phys. Rev. B 102, 045146 (2020) -
Off-shell effective energy theory: a unified treatment of the Hubbard model from d=1 to d=infinity
Z. Cheng and C.A. Marianetti
Phys. Rev. B 101, 081105(R) (2020) -
A group theoretical approach to computing phonons and their interactions
L. Fu, M. Kornbluth, Z. Cheng, and C.A. Marianetti
Phys. Rev. B 100, 014303 (2019) -
Approaching the Intrinsic Limit in Transition Metal Diselenides via Point Defect Control
D. Edelberg, D. Rhodes, A. Kerelsky, B. Kim, J. Wang, A. Zangiabadi, C. Kim, A. Abhinandan, J. Ardelean, M. Scully, D. Scullion, L. Embon, R. Zu, E. Santos, L. Balicas, C. Marianetti, K. Barmak, X.Y. Zhu, J. Hone, and A.N. Pasupathy
Nano Letters 19, 4371 (2019) -
Structural and metal-insulator transitions in rhenium based double perovskites via orbital ordering
T. Lee and C.A. Marianetti
Phys. Rev. B 97, 045102 (2018) -
Signatures of the topological s+- superconducting order parameter in the type-II Weyl semimetal Td-MoTe2
Z. Guguchia, F. von Rohr, Z. Shermadini, A. T. Lee, S. Banerjee, A. R. Wieteska, C. A. Marianetti, B. A. Frandsen, H. Luetkens, Z. Gong, S. C. Cheung, C. Baines, A. Shengelaya, G. Taniashvili, A. N. Pasupathy, E. Morenzoni, S. J. L. Billinge, A. Amato, R. J. Cava, R. Khasanov, and Y. J. Uemura
Nature Communications 8, 1082 (2017) -
Compositional phase stability of strongly correlated electron materials within DFT+U
E.B. Isaacs and C.A. Marianetti
Phys. Rev. B 95, 045141 (2017) -
Electronic correlations in monolayer VS2
E.B. Isaacs and C.A. Marianetti
Phys. Rev. B 94, 035120 (2016) -
Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO3 superlattices: a DFT+DMFT study
H. Park, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 93, 235109 (2016) -
Applicability of DFT + U to U metal and U-Zr alloy
W. Xie, C.A. Marianetti, and D. Morgan
ArXiv 1601.07959v1 (2016) -
Pressure-resistant intermediate valence in Kondo insulator SmB6
N.P. Butch, J. Paglione, P. Chow, Y. Xiao, C.A. Marianetti, C.H. Booth, J.R. Jeffries
Phys. Rev. Lett. 116, 156401 (2016) -
New class of planar ferroelectric Mott insulators via first principles design
C. Kim, H. Park, and C.A. Marianetti
Phys. Rev. B 92, 235122 (2015) -
Density functional versus spin-density functional and the choice of correlated subspace in multi-variable effective action theories of electronic structure
H. Park, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 92, 035146 (2015) -
Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)2(NCS)2
J. Chen, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 91, 241111 (2015) -
Origin of Spinel Nanocheckerboards via First Principles
M. Kornbluth and C.A. Marianetti
Phys. Rev. Lett. 114, 226102 (2015) -
Charge transfer across transition metal oxide interfaces: emergent conductance and new electronic structure
H. Chen, H. Park, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 90, 245138 (2014) -
Computing total energies in complex materials using charge self-consistent DFT+DMFT
H. Park, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 90, 235103 (2014) -
Selectively Localized Wannier Functions
R. Wang, E.A. Lazar, H. Park, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 90, 165125 (2014) -
Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
H.T. Dang, X. Ai, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 90, 125114 (2014) -
First-principles approach to nonlinear lattice dynamics: Anomalous spectra in PbTe
Y. Chen, X. Ai, and C.A. Marianetti
Phys. Rev. Lett. 113, 105501 (2014) -
A slave mode expansion for obtaining ab-initio interatomic potentials
X. Ai, Y. Chen, and C.A. Marianetti
Phys. Rev. B 90, 014308 (2014) -
Three-dimensional metallic and two-dimensional insulating behavior in octahedral tantalum dichalcogenides
P. Darancet, A.J. Millis, C.A. Marianetti
Phys. Rev. B 90, 045134 (2014) -
Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
H. Park, A.J. Millis, C.A. Marianetti
Phys. Rev. B 89, 245133 (2014) -
Ideal strength and phonon instability of strained monolayer materials
E.B. Isaacs and C.A. Marianetti
Phys. Rev. B 89, 184111 (2014) -
The failure of DFT computations for a stepped-substrate-supported monatomic highly-correlated wire system
N. Zaki, H. Park, R.M. Osgood, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 89, 205427 (2014) -
Covalency and the metal-insulator transition in titanate and vanadate perovskites
H.T. Dang, A.J. Millis, and C.A. Marianetti
Phys. Rev. B 89, 161113 (2014) -
Physical adsorption and Charge Transfer of molecular Br2 on Graphene
Z. Chen, P. Darancet, L. Wang, A.C. Crowther, C.R. Dean, T. Taniguchi, K. Watanabe, J. Hone, C.A. Marianetti, and L.E. Brus
ACS Nano 8 , 2943 (2014) -
Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches
W. Xie, W. Xiong, C.A. Marianetti, and D.D. Morgan
Phys. Rev. B 88, 235128 (2013) -
Engineering Correlation Effects via Artificially Designed Oxide Superlattices
H. Chen, A.J. Millis, and C.A. Marianetti
Phys. Rev. Lett. 111, 116403 (2013) -
Investigation of Non-linear Elastic Behavior of Two-Dimensional Molybdenum Disulfide
R.C. Cooper, C. Lee, C.A. Marianetti, X. Wei, J. Hone, and J.W. Kysar
Phys. Rev. B 87, 035423 (2013) -
Spin-exchange-induced dimerization of an atomic 1-D system
N. Zaki, C.A. Marianetti, D.P. Acharya, P. Zahl, P. Sutter, J. Okamoto, P.D. Johnson, A.J. Millis, R.M. Osgood
Phys. Rev. B 87, 161406(R) (2013) -
Site-selective Mott transition in rare earth nickelates
H. Park, A.J. Millis, C.A. Marianetti
Phys. Rev. Lett. 109, 156402 (2012) -
Measurement of the phonon density of states of PuO2(+2% Ga): A critical test of theory
M.E. Manley, J.R. Jeffries, A.H. Said, C.A. Marianetti, H. Cynn, B.M. Leu, and M.A. Wall
Phys. Rev. B 85, 132301 (2012) -
Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides
X. Wang, M.J. Han, L. deMedici, H. Park, C.A. Marianetti, A.J. Millis
Phys. Rev. B 86, 195136 (2012) -
Dynamical Mean Field Theory of Nickelate Superlattices
M.J. Han, X. Wang, C.A. Marianetti, and A.J. Millis
Phys. Rev. Lett. 107, 206804 (2011) -
Dynamical Mean-Field Theory for Quantum Chemistry
N. Lin, C.A. Marianetti, A.J. Millis, and D.R. Reichman
Phys. Rev. Lett. 106, 096402 (2011) -
Failure mechanisms of graphene under tension
C.A. Marianetti and H.G. Yevick
Phys. Rev. Lett. 105, 245502 (2010) -
Chemical Control of Orbital Polarization in Artificially Structured Transition Metal Oxide Materials: the case of La2NiXO6
M.J. Han, C.A. Marianetti and A.J. Millis
Phys. Rev. B 82, 134408 (2010) -
Nonlinear elastic behavior of graphene: Ab initio calculations to continuum description
X. Wei, B. Fragneaud, C.A. Marianetti, and J.W. Kysar
Phys. Rev. B 80, 205407 (2009) -
Electronic coherence in delta-Pu: A DMFT study.
C.A. Marianetti, K. Haule, G. Kotliar, and M.J. Fluss
Phys. Rev. Lett. 101, 056403 (2008) -
A dynamical mean-field theory study of Nagaoka ferromagnetism.
H. Park, K. Haule, C.A. Marianetti, and G. Kotliar
Phys. Rev. B 77, 035107 (2008) -
One-electron physics of the actinides
A. Toropova, C.A. Marianetti, K. Haule, and G. Kotliar
Phys. Rev. B 76, 155126 (2007) -
Quasiparticle dispersion and heat capacity of Na0.3CoO2: A DMFT study
C.A. Marianetti, O. Parcollet, and K. Haule
Phys. Rev. Lett. 99, 246404 (2007) -
Na induced correlations in the cobaltates.
C.A. Marianetti and G. Kotliar
Phys. Rev. Lett. 98, 176405 (2007) -
Electronic structure calculations with dynamical mean-field theory.
G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, C.A. Marianetti
Rev. Mod. Phys. 78, 865 (2006) -
A first-order Mott transition in LixCoO2.
C.A. Marianetti, G. Kotliar, G. Ceder
Nature Materials Vol. 3, Page 627 (2004) -
Role of hybridization in NaxCoO2 and the effect of hydration.
C.A. Marianetti, G. Kotliar, G. Ceder
Phys. Rev. Lett. 92, 196405 (2004) -
Phase separation in LixFePO4 induced by correlation effects.
F. Zhou, C. A. Marianetti, M. Cococcioni, D. Morgan, G. Ceder
Phys. Rev. B 69, 201101R (2004) -
First-principles prediction of redox potentials in transition metal compounds with LDA+U.
Fei Zhou, Matteo Cococcioni, C. A. Marianetti, Dane Morgan, G. Ceder
Phys. Rev. B 70, 235121 (2004) -
S = 1/2 chains and spin-Peierls transition in TiOCl.
A. Seidel, C. A. Marianetti, F. C. Chou, G. Ceder, and P. A. Lee
Phys. Rev. B 67, 020405(R) (2003) -
First-Principles study of the stability and electronic structure of metal hydrides.
H. Smithson, C. A. Marianetti, D. Morgan, A. Van der Ven, A Predith and G. Ceder
Phys. Rev. B 66,144107 (2002) -
First-Principles investigation of the cooperative Jahn-Teller Effect for octahedrally coordinated transition-metal oxides.
C.A. Marianetti, D. Morgan, G. Ceder
Phys. Rev. B 63, 224304 (2001) -
Jahn-Teller mediated ordering in layered LixMO2 compounds.
M. E. Arroyo y de Dompablo, C. Marianetti, A. Van der Ven, and G. Ceder
Phys. Rev. B 63, 144107 (2001) -
Phase transformations and volume changes in spinel LixMn2O4.
Van der Ven A, Marianetti C, Morgan D, Ceder G
Solid State Ionics 135 (1-4): 21-32 Sp. Iss. SI NOV 2000 -
First-principles alloy theory in oxides.
Ceder G, Van der Ven A, Marianetti C, Morgan D
Modelling and Simulation in Mat. Sci. and Eng. 8 (3): 311-321 MAY 2000