Physics and Astronomy

Nonlocal Spin Transport Mediated by a Vortex Liquid in Superconductors

Se Kwon Kim, Roberto Myers, and Yaroslav Tserkovnyak

Phys. Rev. Lett. 121, 187203 (2018)

Three-Dimensional Full-Range Dual-Band Fourier Domain Optical Coherence Tomography Accelerated by Graphic Processing Unit

Miao Zhang , Lixin Ma , and Ping Yu

IEEE Journal of Selected Topics in Quantum Electronics, 25, 1 (2019)

Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles

Yuhao Fu and David J. Singh

Phys. Rev. Materials 2, 094408 (2018)

Design, Synthesis, and in Vitro and in Vivo Evaluation of High Affinity and Specificity Near-Infrared Fluorescent Bombesin Antagonists for Tumor Imaging

Hang Xu, Rajendra P. Bandari, Li Lee, Ran Li, Ping Yu, Charles J. Smith, and Lixin Ma

J. Med. Chem., 61 (17), 7657 (2018)

Giant and anisotropic many-body spin–orbit tunability in a strongly correlated kagome magnet

Jia-Xin Yin et al.

Nature 562, 91 (2018)

Cooper-Pair Spin Current in a Strontium Ruthenate Heterostructure

Suk Bum Chung, Se Kwon Kim, Ki Hoon Lee, and Yaroslav Tserkovnyak

Phys. Rev. Lett. 121, 167001 (2018)

Tunability of electronic and optical properties of the Ba-Zr-S system via dimensional reduction

Yuwei Li and David J. Singh

Eur. Phys. J. B 91, 188 (2018)

Probing the 9.7 mu m interstellar silicate extinction profile through the Spitzer/IRS spectroscopy of OB stars

Shao, Zhenzhen; Jiang, B. W.; Li, Aigen; et al.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 478, 3467 (2018)

Design, Synthesis, and in Vitro and in Vivo Evaluation of High Affinity and Specificity Near-Infrared Fluorescent Bombesin Antagonists for Tumor Imaging

Hang Xu, Rajendra P. Bandari, Li Lee, Ran Li, Ping Yu, Charles J. Smith, and Lixin Ma

J. Med. Chem. 61 (17), 7657 (2018)

Spin-orbital entangled two-dimensional electron gas at the LaAlO3/Sr2IrO4 interface

Churna Bhandari and S. Satpathy

Phys. Rev. B 98, 041303(R) (2018)

Conformations and Dynamic Transitions of a Melittin Derivative That Forms Macromolecule-Sized Pores in Lipid Bilayers

Anna E. Pittman, Brendan P. Marsh, and Gavin M. King

Langmuir 34, 8393 (2018)

Spinning particles in twisted gravitational wave spacetimes

Donato Bini, Carmen Chicone, Bahram Mashhoon, and Kjell Rosquist

Phys. Rev. D 98, 024043 (2018)

Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer

Carsten A. Ullrich

Phys. Rev. B 98, 035140 (2018)

Evidence of Environmental Quenching at Redshift z approximate to 2

Zhiyuan Ji, Mauro Giavalisco, Christina C. Williams, Sandra M. Faber, Henry C. Ferguson, Yicheng Guo, Teng Liu, and Bomee Lee

The Astrophysical Journal 862:135 (2018)

A shortcut to gradient-corrected magnon dispersion: exchange-only case

Eich, Florian G.; Pittalis, Stefano; Vignale, Giovanni

EUROPEAN PHYSICAL JOURNAL B 91:173 (2018)

Predicting Cotranscriptional Folding Kinetics For Riboswitch

Sun, Ting-ting; Zhao, Chenhan; Chen, Shi-Jie

JOURNAL OF PHYSICAL CHEMISTRY B 122, 7484 (2018)

Polarization Modulation in Ferroelectric Organic Field-Effect Transistors

A. Laudari, A. R. Mazza, A. Daykin, S. Khanra, K. Ghosh, F. Cummings, T. Muller, P.F. Miceli, and S. Guha

Phys. Rev. Applied 10, 014011 (2018)

From Ising Resonant Fluctuations to Static Uniaxial Order in Antiferromagnetic and Weakly Superconducting CeCo(In_(1−x)Hg_x)_5 (x = 0.01)

C. Stock, J. A. Rodriguez-Rivera, K. Schmalzl, F. Demmel, D. K. Singh, F. Ronning, J. D. Thompson, and E. D. Bauer

Phys. Rev. Lett. 121, 037003 (2018)

Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency

H. Zhu, R.He, J. Mao, Q. Zhu, C. Li, J. Sun, W. Ren, Y. Wang, Z. Liu, Z. Tang, A. Sotnikov, Z. Wang, D. Broido, D. J. Singh, G. Chen, K. Nielsch & Z. Ren

Nature Communications 9:2497 (2018)

Observation of Out-of-Plane Spin Texture in a SrTiO3 (111) Two-Dimensional Electron Gas

P. He, S. Walker, S. S.-L. Zhang, F. Y. Bruno, M. S. Bahramy, J. M. Lee, R. Ramaswamy, K. Cai, O. Heinonen, G. Vignale, F. Baumberger, and H. Yang

Phys. Rev. Lett. 120, 266802 (2018)

Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis

Pluhar, Edward A.; Ullrich, Carsten A.

EUROPEAN PHYSICAL JOURNAL B 91, 137 (2018)

A New Technique for Measuring Polycyclic Aromatic Hydrocarbon Emission in Different Environments

Xie, Yanxia; Ho, Luis C.; Li, Aigen; Shangguan, Jinyi

ASTROPHYSICAL JOURNAL 860, 154 (2018)

Correlating Charge Transport with Structure in Deconstructed Diketopyrrolopyrrole Oligomers: A Case Study of a Monomer in Field-Effect Transistors

A. Pickett, M. Torkkeli, T. Mukhopadhyay, B. Puttaraju, A. Laudari, A. E. Lauritzen, O. Bikondoa, J. Kjelstrup-Hansen, Matti Knaapila, S. Patil, and S. Guha

ACS Appl. Mater. Interfaces, 10 (23), 9844 (2018)

Scaling of nonlinear susceptibilities in an artificial permalloy honeycomb lattice

A. Dahal, Y. Chen, B. Summers, and D. K. Singh

PHYSICAL REVIEW B 97, 214420 (2018)

Experimental and theoretical electronic structure and symmetry effects in ultrathin NbSe2 films

C. Xu, X. Wang, P. Chen, D. Flototto, J. Hlevyack, M. Lin, G. Bian et al

Phys. Rev. Materials 2, 064002 (2018)

Stability of the antiferromagnetic state in the electron doped iridates

Sayantika Bhowal, Jamshid Moradi Kurdestany and Sashi Satpathy

JOURNAL OF PHYSICS-CONDENSED MATTER 30: 235601 (2018)

Thermoelectric properties of layered NaSbSe2

Aditya Putatunda, Guangzong Xing, Jifeng Sun, Yuwei Li and David J. Singh

JOURNAL OF PHYSICS-CONDENSED MATTER 30: 225501 (2018)

Hierarchical Assembly of RNA Three-Dimensional Structures Based on Loop Templates

Xiaojun Xu and Shi-Jie Chen

J. Phys. Chem. B, 122, 5327 (2018)

Bipolar Conduction as the Possible Origin of the Electronic Transition in Pentatellurides: Metallic vs Semiconducting Behavior

P. Shahi, D. J. Singh, J. P. Sun, L. X. Zhao et al.

Phys. Rev. X 8, 021055 (2018)

Bilinear magnetoelectric resistance as a probe of three-dimensional spin texture in topological surface states

Pan He, Steven S.-L. Zhang, Dapeng Zhu, Yang Liu, Yi Wang, Jiawei Yu, Giovanni Vignale and Hyunsoo Yang

NATURE PHYSICS 14, 495 (2018)

Multiple topological electronic phases in superconductor MoC

Angus Huang, Adam D. Smith, Madison Schwinn, Qiangsheng Lu, Tay-Rong Chang, Weiwei Xie, Horng-Tay Jeng, and Guang Bian

Phys. Rev. Materials 2, 054205 (2018)

Thermoelectric properties of layered NaSbSe2

Aditya Putatunda, Guangzong Xing, Jifeng Sun, Yuwei Li and David J. Singh

Journal of Physics: Condensed Matter, 30, 225501 (2018)

Magnetic Diode Behavior at Room Temperature in 2D Honeycombs

Summers, Brock; Dahal, Ashutosh; Singh, Deepak K.

ADVANCED ELECTRONIC MATERIALS 4:1700500 (2018)

Effect of structural distortion on the electronic band structure of NaOsO3 studied within density functional theory and a three-orbital model

Mohapatra, Shubhajyoti; Bhandari, Churna; Satpathy, Sashi; et al.

PHYSICAL REVIEW B 97:155154 (2018)

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

Glavic, Artur; Summers, Brock; Dahal, Ashutosh; Kline, Joseph; Van Herck, Walter; Sukhov, Alexander; Ernst, Arthur; Singh, Deepak K.

ADVANCED SCIENCE 5: 1700856 (2018)

IsRNA: An Iterative Simulated Reference State Approach to Modeling Correlated Interactions in RNA Folding

Dong Zhang; Shi-Jie Chen

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 2230 (2018)

Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles

Yuwei Li, Jifeng Sun, and David J. Singh

Phys. Rev. Materials 2, 035003 (2018)

Hexahydrated Mg2+ Binding and Outer-Shell Dehydration on RNA Surface

Tao Yu, Shi-Jie Chen

Biophysical Journal 114(6):1274 (2018)

MUSE spectroscopy and deep observations of a unique compact JWST target, lensing cluster CLIO

Alex Griffiths, Christopher J Conselice, Mehmet Alpaslan, Brenda L Frye, Jose M Diego, Adi Zitrin, Haojing Yan Zhiyuan Ma, et al.

Monthly Notices of the Royal Astronomical Society, 475, 2853(2018)

Twisted gravitational waves

Donato Bini; Carmen Chicone; Bahram Mashhoon

Phys. Rev. D 97, 064022 (2018)

Functionalized Self-Assembled Peptide Nanotubes with Cobalt Ferrite Nanoparticles for Applications in Organic Electronics

Soma Khanra, Md Abdullah-Al Mamun, Fabio F. Ferreira, Kartik Ghosh, and Suchismita Guha

ACS Appl. Nano Mater. 1, 1175 (2018)

Magnetic Diode Behavior at Room Temperature in 2D Honeycombs

Brock Summers, Ashutosh Dahal, and Deepak K. Singh

Adv. Electron. Mater. (2018), 1700500

Gapped excitation in dense Kondo lattice CePtZn

L. Harriger, S. M. Disseler, J. Gunasekera, J. Rodriguez-Rivera, J. Pixley, P. Manfrinetti, S. K. Dhar, and D. K. Singh

PHYSICAL REVIEW B 95, 041102(R) (2017)

Quantum Magnetic Properties in Perovskite with Anderson Localized Artificial Spin-1/2

J. Gunasekera, A. Dahal, Y. Chen, J. A. Rodriguez-Rivera, L. W. Harriger, S. Thomas, T. W. Heitmann, V. Dugaev, A. Ernst, and D. K. Singh

Adv. Sci. (2018), 1700978

New Description of Evolution of Magnetic Phases in Artificial Honeycomb Lattice

B. Summers, Y. Chen, A. Dahal & D. K. Singh

Scientific Reports 7: 16080 (2017)

Possible superconductivity in chemically doped CrSb_1+x

Ashutosh Dahal, Jagath Gunasekera, and Deepak K. Singh

Phys. Status Solidi RRL (2017), 11, 1700211

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

Artur Glavic, Brock Summers, Ashutosh Dahal, Joseph Kline, Walter Van Herck, Alexander Sukhov, Arthur Ernst, and Deepak K. Singh

Adv. Sci. (2018), 1700856

Dzyaloshinskii-Moriya interaction in the presence of Rashba and Dresselhaus spin-orbit coupling

Mohammad M. Valizadeh; S. Satpathy

Phys. Rev. B 97, 094419 (2018)

Spin-helix Larmor mode

Karimi, Shahrzad; Ullrich, Carsten A.; D'Amico, Irene; Perez, Florent

SCIENTIFIC REPORTS

DFT calculation for stability and strength of iron borides

Huang, H. H.; Fan, Xiaofeng; Yang, G. M.; Singh, David J.; Zheng, W. T.

COMPUTATIONAL MATERIALS SCIENCE

Normal gravity field in relativistic geodesy

Kopeikin, Sergei; Vlasov, Igor; Han, Wen-Biao

PHYSICAL REVIEW D

Pt–Bi Antibonding Interaction: The Key Factor for Superconductivity in Monoclinic BaPt2Bi2

X. Gui, L. Xing, X. Wang, G. Bian, R. Jin, and W. Xie

Inorganic Chemistry

Pb5Sb8S17 quantum dot-sensitized solar cells with an efficiency of 6% under 0.05 sun: Theoretical and experimental studies

Sie, Sheng-Fong; Suriyawong, Nipapon; Shi, Jen-Bin; He, Xin; Zhang, Lijun; Singh, David J.; Lee, Ming-Way

PROGRESS IN PHOTOVOLTAICS

Fractional electrical dimensionality in the spin solid phase of artificial honeycomb lattice

Dahal, A.; Summers, B.; Singh, D. K.

APPLIED PHYSICS LETTERS

Gapped Electronic Structure of Epitaxial Stanene on InSb(111)

C.-Z. Xu, Y.-H. Chan, P. Chen, X. Wang, D. Floetotto, J. A. Hlevyack, G. Bian, S.-K. Mo, M.-Y. Chou and T.-C. Chiang

PHYSICAL REVIEW B

Magnetic and noncentrosymmetric Weyl fermion semimetals in the RAlGe family of compounds (R = rare earth)

G. Chang, B. Singh, S.-Y. Xu, G. Bian et al.

PHYSICAL REVIEW B

Nanopore electric snapshots of an RNA tertiary folding pathway

Xinyue Zhang, Dong Zhang, Chenhan Zhao, Kai Tian, Ruicheng Shi, Xiao Du, Andrew J. Burcke, Jing Wang, Shi-Jie Chen, Li-Qun Gu

Nature Communications

Docking-based inverse virtual screening: methods, applications, and challenges

Xianjin Xu, Marshal Huang, Xiaoqin Zou

Biophysics Reports

Temperature-dependent magnetism in artificial honeycomb lattice of connected elements

Summers, B.; Debeer-Schmitt, L.; Dahal, A.; Glavic, A.; Kampschroeder, P.; Gunasekera, J.; Singh, D. K.

PHYSICAL REVIEW B

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

Fu, Yuhao; He, Xin; Zhang, Lijun; Singh, David J.

PHYSICAL REVIEW B

"Red" but Not "Dead": Actively Star-forming Brightest Cluster Galaxies at Low Redshifts

Runge, James; Yan, Haojing

ASTROPHYSICAL JOURNAL

Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor

Duan, Rui; Xu, Xianjin; Zou, Xiaoqin

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Clumpy Galaxies in CANDELS. II. Physical Properties of UV-bright Clumps at 0.5 <= z < 3

Guo, Yicheng; Rafelski, Marc; Bell, Eric F.; Conselice, Christopher J. et al.

ASTROPHYSICAL JOURNAL

The Hessian Blob Algorithm: Precise Particle Detection in Atomic Force Microscopy Imagery

Brendan P. Marsh, Nagaraju Chada, Raghavendar Reddy Sanganna Gari, Krishna P. Sigdel & Gavin M. King

Scientific Reports

Structure and evolution of semiconducting buffer graphene grown on SiC(0001)

M. Conrad, J. Rault, Y. Utsumi, Y. Garreau, A. Vlad, A. Coati, J.-P. Rueff, P. F. Miceli, and E. H. Conrad

Physical Review B

Wide Band Gap Semiconductor from a Hidden 2D Incommensurate Graphene Phase

Matthew Conrad, Feng Wang, Meredith Nevius, Katherine Jinkins, Arlensiú Celis, Maya Narayanan Nair, Amina Taleb-Ibrahimi, Antonio Tejeda, Yves Garreau, Alina Vlad, Alessandro Coati, Paul F. Miceli, and Edward H. Conrad

ACS Publications

The mid-infrared polarization of the Herbig Ae star WL 16: an interstellar origin?

H. Zhang, C.M. Telesco, E. Pantin, D. Li, C.M. Wright, N. Marinas, P. Barnes, Aigen Li, & C. Peckham

Monthly Notices of the Royal Astronomical Society

Detection of Polarized Infrared Emission by Polycyclic Aromatic Hydrocarbons in the MWC 1080 Nebula

H. Zhang, C.M. Telesco, T. Hoang, Aigen Li, E. Pantin, C.M. Wright, D. Li, P. Barnes

The Astrophysical Journal

Laser-Induced Monolithic Fabrication of Flexible ZnS/SnO2 Ultraviolet Photodetectors with Lateral Graphene Electrodes

Laser-Induced Monolithic Fabrication of Flexible ZnS/SnO₂ Ultraviolet Photodetectors with Lateral Graphene Electrodes

C. Zhang, Y. Xie, H. Deng, T. Tumlin, C. Zhang, J. Su, P. Yu, and J. Lin

Small

Spatial Convolution for Mirror Image Suppression in Fourier Domain Optical Coherence Tomography

M. Zhang, L. Ma, and P. Yu

Optics Letters

Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes

Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes S. Khanra, K. Ghosh, F. Ferreira, W. Alves, F. Punzo, P. Yu, and S. Guha

Phys. Chem. and Chem. Phys

On Graphene in the Interstellar Medium

X.H.Chen, Aigen Li, K. Zhang

The Astrophysical Journal

Interstellar Silicon Depletion and the Ultraviolet Extinction

Ajay Mishra, Aigen Li

The Astrophysical Journal

Insight on the silver catalyst distribution during silicon nanowire array formation: an X-ray reflectivity study

Jesse W. Kremenak, Christopher J. Arendse, Franscious R. Cummings, Yiyao Chen, Paul F. Miceli

Nanoscale

Electronic fitness function for screening semiconductors as thermoelectric materials

G. Xing, J. Sun, X. Fan, W. Zheng and D.J. Singh

Physical Review Materials

Diffuse Interstellar Bands and the Ultraviolet Extinction Curves: The Missing Link Revisited

F.Y. Xiang, Aigen Li & J.X. Zhong

The Astrophysical Journal

On the silicate crystallinities of oxygen-rich evolved stars and their mass-loss rates

J.M. Liu, B.W. Jiang, Aigen Li & J. Gao

Monthly Notices of the Royal Astronomical Society

Silicate Dust in Active Galactic Nuclei

Y.X. Xie, Aigen Li and L. Hao

The Astrophysical Journal Supplement Series

Polycyclic Aromatic Hydrocarbons in Protoplanetary Disks around Herbig Ae/Be and T Tauri Stars

JiYeon Seok & Aigen Li

The Astrophysical Journal

Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C-H Stretching Modes and Astrophysical Implications

X.J. Yang, Aigen Li, R. Glaser & J.X. Zhong

The Astrophysical Journal

The carriers of the unidentified infrared emission features: Clues from polycyclic aromatic hydrocarbons with aliphatic sidegroups

X.J. Yang, R. Glaser, Aigen Li & J.X. Zhong

New Astronomy Reviews

On the Optical-to-silicate Extinction Ratio as a Probe of the Dust Size in Active Galactic Nuclei

Z.Z. Shao, B.W. Jiang & Aigen Li

The Astrophysical Journal

Predicted lowest-energy structures of (a) MgPb2O3, (b) Ca/SrPb2O3, (c) BaPb2O3, (d) MgPbO2, and (e) Ca/Sr/BaPbO2 as found by first principles crystal structure search

Y. Li, L. Zhang and D.J. Singh

Physical Review Materials 1, 055001 (2017).

Single-Molecule Peptide–Lipid Affinity Assay Reveals Interplay between Solution Structure and Partitioning

T.R. Matin, K.P. Sigdel, M. Utjesanovic, B.P. Marsh, F. Gallazzi, V.F. Smith, I. Kosztin, & G.M. King

ACS Publications, Langmuir, 2017, 33 (16), pp 4057–4065

SERS active self-assembled diphenylalanine micro/nanostructures: A combined experimental and theoretical investigation

S. Kogikoski Jr., S. Khanra, W. A. Alves, and S. Guha

J. Chem. Phys. 147, 084703 (2017)

Hybrid ZnO-organic semiconductor interfaces in photodetectors: A comparison of two near-infrared donor-acceptor copolymers

A. Pickett, A. Mohapatra, A. Laudari, S. Khanra, T. Ram, S. Patil, and S. Guha

Organic Electronics 45, 115 (2017)

Poisson-like height distribution of Ag nanoislands on Si(111) 7×7

Yiyao Chen, M. W. Gramlich, S. T. Hayden, and P. F. Miceli

Phys. Rev. B 95, 035419

Mott metal-insulator transition in the doped Hubbard-Holstein model

Jamshid Moradi Kurdestany and S. Satpathy

PHYSICAL REVIEW B 96, 085132 (2017)

Theory of current-induced spin polarization in an electron gas

Cosimo Gorini, Amin Maleki Sheikhabadi, Ka Shen, Ilya V. Tokatly, Giovanni Vignale, and Roberto Raimondi

PHYSICAL REVIEW B 95, 205424 (2017)

Electrically induced charge-density waves in a two-dimensional electron liquid:
Effects of negative electronic compressibility

Erica E. Hroblak, Alessandro Principi, Hui Zhao, and Giovanni Vignale

PHYSICAL REVIEW B 96, 075422 (2017)

U(1)×SU(2) gauge invariance made simple for density functional approximations

S. Pittalis, G. Vignale, and F. G. Eich

PHYSICAL REVIEW B 96, 035141 (2017)

Effective mass of quasiparticles from thermodynamics

F. G. Eich, Markus Holzmann, G. Vignale

PHYSICAL REVIEW B 96, 035132 (2017)

Transient particle current trough a quantum dot

Functional theories of thermoelectric phenomena

F. G. Eich, M. Di Ventra, and G Vignale

J. Phys.: Condens. Matter 29 (2017) 063001 (25pp)

Metric Theories of Gravity: Perturbations and Conservation Laws

Petrov, Alexander, Kopeikin, Sergei, Lompay, Robert, Tekin, Bayram

De Gruyter Studies in Mathematical Physics 38

Properties of the antiferromagnetic selenite MnSeO₃ and its non-magnetic analogue ZnSnO₃ from first principles calculations

C J Honer, M J Prosniewski, A Putatunda and David J Singh

J. Phys.: Condens. Matter 29 (2017) 405501 (6pp)

Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg2Bi2

Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg₂Bi₂

Jifeng Sun, Jing Shuai, Zhifeng Ren, David J. Singh

Materials Today Physics 2 (2017) 40e45

The gas-to-extinction ratio and the gas distribution in the Galaxy

Hui Zhu, Wenwu Tian, Aigen Li, Mengfei Zhang

Monthly Notices of the Royal Astronomical Society 471, 3494 (2017)

Physics Faculty recognized through awards	Li Lee wins the People’s Choice Award
New Frontiers in Cell Biology	DOE Grants Propel Physics Research at MU
Haunted Observatory 2018	Open Position: Tenure Track Assistant Professor of Experimental Biological Physics
Alec Pickett receives the Dissertation Year Fellowship	New Device Could Increase Battery Life Of Electronic Devices By More Than A Hundred Fold

University of Missouri

Recent Faculty Publications

Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles

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