Electronic Structure: Basic Theory and Practical Methods

First-principles electronic structure of Mn-doped GaAs, GaP, and GaN semiconductors

Schulthess, T. C., Temmerman, W. M., Szotek, Z., et al. (2007) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/19/16/165207 · Cited by 26

Neural-network Density Functional Theory Based on Variational Energy Minimization

Li, Y., Tang, Z., Chen, Z., Sun, M., Zhao, B., Li, H., Tao, H., Yuan, Z., Duan, W., & Xu, Y. (2024) · Physical Review Letters · doi:10.1103/physrevlett.133.076401 · Cited by 28

Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis

Woodgate, C. D., Marchant, G. A., Pártay, L. B., & Staunton, J. B. (2024) · npj Computational Materials · doi:10.1038/s41524-024-01445-w · Cited by 26

Machine Learning Force Fields in Electrochemistry: From Fundamentals to Applications

Jinnouchi, R., & Minami, S. (2025) · ACS Nano · doi:10.1021/acsnano.5c05553 · Cited by 35

Including the effects of pressure and stress in thermodynamic functions

Hammerschmidt, T., Abrikosov, I. A., Alfè, D., et al. (2013) · physica status solidi (b) · doi:10.1002/pssb.201350156 · Cited by 25

Embedded Green-function calculation of the conductance of oxygen-incorporated Au and Ag monatomic wires

Ishida, H. (2007) · Physical Review B · doi:10.1103/physrevb.75.205419 · Cited by 25

Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional

Agrawal, P., Tkatchenko, A., & Kronik, L. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400446t · Cited by 25

Temperature-dependent determination of electron heat capacity and electron-phonon coupling factor for Fe 0.72 Cr 0.18 Ni 0.1

Winter, J., Sotrop, J., Borek, S., et al. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.165119 · Cited by 25

Multi-step reaction mechanism for F atom interactions with organosilicate glass and SiO x films

Mankelevich, Y. A., Воронина, Е. Н., Rakhimova, T. V., et al. (2016) · Journal of Physics D Applied Physics · doi:10.1088/0022-3727/49/34/345203 · Cited by 25

Electronic, magnetic and spectroscopic properties of doped Mn (1− x ) A x WO 4 ( A = Co, Cu, Ni and Fe) multiferroic: an experimental and DFT study

Mal, P., Bera, G., Rambabu, P., Turpu, G. R., Chakraborty, B., Ramaniah, L. M., Singh, R. P., Sen, P., & Das, P. (2016) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aa4e64 · Cited by 25

Magnetotransport in semiconductors and two-dimensional materials from first principles

Desai, D. C., Zviazhynski, B., Zhou, J.-J., & Bernardi, M. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.l161103 · Cited by 28

First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures

Neupane, H. K., & Adhikari, N. P. (2021) · Journal of Molecular Modeling · doi:10.1007/s00894-021-04690-8 · Cited by 26

Solving the strong-correlation problem in materials

Pavarini, E. (2021) · Rivista Del Nuovo Cimento · doi:10.1007/s40766-021-00025-8 · Cited by 25

Role of intercalated cobalt in the electronic structure of Co 1 / 3 NbS 2

Popčević, P., Utsumi, Y., Biało, I., Tabiś, W., Gala, M. A., Rosmus, M., Kolodziej, J. J., Tomaszewska, N., Garb, M., Berger, H., et al. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.155114 · Cited by 27

Time-dependent density functional theory study of charge transfer in collisions

Avendaño-Franco, G., Piraux, B., Grüning, M., et al. (2012) · Theoretical Chemistry Accounts · doi:10.1007/s00214-012-1289-5 · Cited by 25

The ETSF: An e-Infrastructure That Bridges Simulations and Experiments

Matsuura, A. Y., Thrupp, N., Gonze, X., et al. (2011) · Computing in Science & Engineering · doi:10.1109/mcse.2011.76 · Cited by 25

Ab initiobased thermal property predictions at a low cost: An error analysis

Lejaeghere, K., Jaeken, J., Speybroeck, V. V., et al. (2014) · Physical Review B · doi:10.1103/physrevb.89.014304 · Cited by 25

First principles study of hydrogen doping in anatase TiO2

Sotoudeh, M., Abbasnejad, M., & Mohammadizadeh, M. R. (2014) · The European Physical Journal Applied Physics · doi:10.1051/epjap/2014130582 · Cited by 25

Ranking the Stars: A Refined Pareto Approach to Computational Materials Design

Lejaeghere, K., Cottenier, S., & Speybroeck, V. V. (2013) · Physical Review Letters · doi:10.1103/physrevlett.111.075501 · Cited by 25

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Temmerman, W., Goeminne, R., Rawat, K. S., & Speybroeck, V. V. (2024) · Advanced Materials · doi:10.1002/adma.202412005 · Cited by 27

Gutzwiller density functional theory: a formal derivation and application to ferromagnetic nickel

Schickling, T., Bünemann, J., Gebhard, F., et al. (2014) · New Journal of Physics · doi:10.1088/1367-2630/16/9/093034 · Cited by 24

A theoretical investigation on the transport properties of overlapped graphene nanoribbons

Berahman, M., Sanaee, M., & Ghayour, R. (2014) · Carbon · doi:10.1016/j.carbon.2014.04.020 · Cited by 24

Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle

Swinburne, T. D., & Kermode, J. R. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.96.144102 · Cited by 24

Structural stability and electron density analysis of doped germanene: a first-principles study

Shiraz, A. K., Goharrizi, A. Y., & Hamidi, S. M. (2019) · Materials Research Express · doi:10.1088/2053-1591/ab21f1 · Cited by 24

LDA+DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets

Zhu, J., Janoschek, M., Rosenberg, R. A., et al. (2014) · Physical Review X · doi:10.1103/physrevx.4.021027 · Cited by 24

A Self-Consistent-Field Iteration for Orthogonal Canonical Correlation Analysis

Zhang, L., Wang, L., Bai, Z., & Ren-cang Li, C. (2020) · IEEE Transactions on Pattern Analysis and Machine Intelligence · doi:10.1109/tpami.2020.3012541 · Cited by 26

Nuclear energy density functionals grounded in ab initio calculations

Marino, F., Barbieri, C., Carbone, A., Colò, G., Lovato, A., Pederiva, F., Roca-Maza, X., & Vigezzi, E. (2021) · Physical Review C · doi:10.1103/physrevc.104.024315 · Cited by 24

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

Aarva, A., Sainio, S., Deringer, V. L., Miguel, A., & Laurila, T. T. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c03238 · Cited by 24

Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal Sr2RuO4

Abramovitch, D., Zhou, J.-J., Mravlje, J., et al. (2023) · Physical Review Materials · doi:10.1103/physrevmaterials.7.093801 · Cited by 24

On the Trapping of Bjerrum Defects in Ice I h : The Case of the Molecular Vacancy

de Koning, M., & Antonelli, A. (2007) · The Journal of Physical Chemistry B · doi:10.1021/jp075661y · Cited by 24

Origin of the Visible Photocatalytic Activity of N-Doped In2O3: A Quantum Mechanical Study

Sun, H., Fan, W., Li, Y., et al. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp909578r · Cited by 24

Electron and hole stability in GaN and ZnO

Walsh, A., Catlow, C. R. A., Miskufova, M., et al. (2011) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/23/33/334217 · Cited by 24

Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires

Carrete, J., López-Suárez, M., Raya-Moreno, M., et al. (2019) · Nanoscale · doi:10.1039/c9nr05274g · Cited by 24

Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy

Poudel, S. P., Villanova, J. W., & Barraza‐Lopez, S. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.124004 · Cited by 24

A Theoretical Study of Solvent Effects on the Structure and UV–vis Spectroscopy of 3-Hydroxyflavone (3-HF) and Some Simplified Molecular Models

Colín, M. J., Aguilar, M. A., & Martín, M. E. (2023) · ACS Omega · doi:10.1021/acsomega.3c01906 · Cited by 23

An adaptive finite-element method for large-scale ab initio molecular dynamics simulations

Tsuchida, E., Choe, Y., & Ohkubo, T. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp00320b · Cited by 23

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

Nakano, K., Maezono, R., & Sorella, S. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00295 · Cited by 23

Asymptotic Behavior of the Exchange‐Correlation Energy Density and the Kohn‐Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations

Kraisler, E. (2020) · Israel Journal of Chemistry · doi:10.1002/ijch.201900103 · Cited by 26

Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations

Nakano, K., Morresi, T., Casula, M., Maezono, R., & Sorella, S. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.l121110 · Cited by 23

Enhancing Thermoelectric Performance of PbTe-Based Compounds by Substituting Elements: A First Principles Study

Joseph, E., & Amouyal, Y. (2014) · Journal of Electronic Materials · doi:10.1007/s11664-014-3416-7 · Cited by 23

Simulated doping of Si from first principles using pseudoatoms

Sinai, O., & Kronik, L. (2013) · Physical Review B · doi:10.1103/physrevb.87.235305 · Cited by 23

Solvation Properties of Microhydrated Sulfate Anion Clusters: Insights from abInitio Calculations

Wan, Q., Spanu, L., & Galli, G. (2012) · The Journal of Physical Chemistry B · doi:10.1021/jp303624q · Cited by 23

First principles study of band line up at defective metal-oxide interface: oxygen point defects at Al/SiO 2 interface

Tea, E., Huang, J., & Hin, C. (2016) · Journal of Physics D Applied Physics · doi:10.1088/0022-3727/49/9/095304 · Cited by 23

Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

Saritas, K., Krogel, J. T., Kent, P. R. C., & Reboredo, F. A. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.085801 · Cited by 23

Ab initio simulations of liquid electrolytes for energy conversion and storage

Pham, T. A. (2018) · International Journal of Quantum Chemistry · doi:10.1002/qua.25795 · Cited by 23

Ab initiothermodynamics beyond the quasiharmonic approximation: W as a prototype

Xiang, S., Xi, F., Bi, Y., et al. (2010) · Physical Review B · doi:10.1103/physrevb.81.014301 · Cited by 23

Phases of Polonium via Density Functional Theory

Verstraete, M. J. (2010) · Physical Review Letters · doi:10.1103/physrevlett.104.035501 · Cited by 23

Excited Cr impurity states in Al 2 O 3 from constraint density functional theory

Kitaoka, Y., Nakamura, K., Akiyama, T., et al. (2013) · Physical Review B · doi:10.1103/physrevb.87.205113 · Cited by 23

Evaluating the C, N, and F Pairwise Codoping Effect on the Enhanced Photoactivity of ZnWO4: The Charge Compensation Mechanism in Donor–Acceptor Pairs

Sun, L., Zhao, X., Cheng, X., Sun, H., Li, Y., Li, P., & Fan, W. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp204324n · Cited by 23

Conformers of CL-20 Explosive and ab Initio Refinement Using Perturbation Theory: Implications to Detonation Mechanisms

Molt, R. W., Bartlett, R. J., Watson, T., et al. (2012) · The Journal of Physical Chemistry A · doi:10.1021/jp305443h · Cited by 23

First-principles diagrammatic Monte Carlo for electron–phonon interactions and polaron

Luo, Y., Park, J., & Bernardi, M. (2025) · Nature Physics · doi:10.1038/s41567-025-02954-1 · Cited by 25

Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe

Chaves, A. S., González-Romero, R. L., Meléndez, J. J., et al. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp05022a · Cited by 22

Prospect of DFT Utilization in Polymer-Graphene Composites for Electromagnetic Interference Shielding Application: A Review

Orasugh, J. T., & Ray, S. S. (2022) · Polymers · doi:10.3390/polym14040704 · Cited by 22

Quantum simulation of battery materials using ionic pseudopotentials

Zini, M. S., Delgado, A., dos Reis, R., Casares, P. A. M., Mueller, J. E., Voigt, A.-C., & Arrazola, J. M. (2023) · Quantum · doi:10.22331/q-2023-07-10-1049 · Cited by 28

Electronic Energy Band Structure of the Double Perovskite Ba2MnWO6

Fujioka, Y., Frantti, J., & Nieminen, R. M. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp711115v · Cited by 22

Computational challenges of large-scale, long-time, first-principles molecular dynamics

Kent, P. R. C. (2008) · Journal of Physics Conference Series · doi:10.1088/1742-6596/125/1/012058 · Cited by 22

Energy band structure and optical response function of icosahedral B12As2 : A spectroscopic ellipsometry and first-principles calculational study

Bakalova, S., Gong, Y., Cobet, C., Esser, N., Zhang, Y., Edgar, J. H., Zhang, Y., Dudley, M., & Kuball, M. (2010) · Physical Review B · doi:10.1103/physrevb.81.075114 · Cited by 22

Ensemble v -representableab initiodensity-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

Kraisler, E., Makov, G., & Kelson, I. (2010) · Physical Review A · doi:10.1103/physreva.82.042516 · Cited by 22

Molecular ionization and deprotonation energies as indicators of functional coating performance

Breedon, M., Per, M. C., Cole, I. S., et al. (2014) · Journal of Materials Chemistry A · doi:10.1039/c4ta03414g · Cited by 22

Reducing Lattice Thermal Conductivity of the Thermoelectric Compound AgSbTe2 (P4/mmm) by Lanthanum Substitution: Computational and Experimental Approaches

Amouyal, Y. (2014) · Journal of Electronic Materials · doi:10.1007/s11664-014-3145-y · Cited by 22

Tuning the optical properties of phosphorene by adsorption of alkali metals and halogens

Musle, V., & Choudhary, S. (2018) · Optical and Quantum Electronics · doi:10.1007/s11082-018-1548-3 · Cited by 22

Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding

Chen, H., Lu, J., & Ortner, C. (2018) · Archive for Rational Mechanics and Analysis · doi:10.1007/s00205-018-1256-y · Cited by 22

Surface-state Coulomb repulsion accelerates a metal-insulator transition in topological semimetal nanofilms

Ito, S., Arita, M., Haruyama, J., Feng, B., Chen, W.-C., Namatame, H., Taniguchi, M., Cheng, C., Bian, G., Tang, S. ‐., et al. (2020) · Science Advances · doi:10.1126/sciadv.aaz5015 · Cited by 26

Electronic and optical properties of carbon nanotubes under pure bending

Koskinen, P. (2010) · Physical Review B · doi:10.1103/physrevb.82.193409 · Cited by 22

Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program P ara G auss

Soini, T. M., & Rösch, N. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp04281j · Cited by 22

Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level

Audouze, C., Jollet, F., Torrent, M., et al. (2008) · Physical Review B · doi:10.1103/physrevb.78.035105 · Cited by 22

Car–Parrinello Molecular Dynamics Simulations and Biological Systems

Thar, J., Reckien, W., & Kirchner, B. (2006) · Topics in Current Chemistry · doi:10.1007/128_2006_083 · Cited by 22

Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body G0W0 implementations

Janssen, J. L., Rousseau, B., & Côté, M. (2015) · Physical Review B · doi:10.1103/physrevb.91.125120 · Cited by 21

Phase stability, elasticity, hardness and electronic structures for binary MnBm (M = Ni, Cr, Mo, W, n = 23, 5, 3, 1, m = 6, 3, 2, 1) borides: a comprehensive study using first principles

Zhang, H. K., Chen, J., Zhang, L. X., et al. (2019) · Phase Transitions · doi:10.1080/01411594.2019.1692015 · Cited by 21

Facile ab initio approach for self-localized polarons from canonical transformations

Lee, N.-E., Chen, H.-Y., Zhou, J.-J., et al. (2021) · Physical Review Materials · doi:10.1103/physrevmaterials.5.063805 · Cited by 21

Fast multipole preconditioners for sparse matrices arising from elliptic equations

Ibeid, H., Yokota, R., Pestana, J., & Keyes, D. E. (2017) · Computing and Visualization in Science · doi:10.1007/s00791-017-0287-5 · Cited by 23

Establishing the LaMnO3 Surface Phase Diagram in an Oxygen Environment: An ab Initio Kinetic Monte Carlo Simulation Study

Pilania, G., Gao, P., & Ramprasad, R. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp3083985 · Cited by 21

Relativistic tight-binding approximation method for materials immersed in a uniform magnetic field: Application to crystalline silicon

Higuchi, K., Hamal, D. B., & Higuchi, M. (2015) · Physical Review B · doi:10.1103/physrevb.91.075122 · Cited by 22

Role of Multiple Charge States of Ce in the Scintillation of ABO3 Perovskites

Pilania, G., Yadav, S. K., Nikl, M., et al. (2018) · Physical Review Applied · doi:10.1103/physrevapplied.10.024026 · Cited by 21

Electronic coarse graining: Predictive atomistic modeling of condensed matter

Cipcigan, F. S., Crain, J. N., Sokhan, V. P., & Martyna, G. J. (2019) · Reviews of Modern Physics · doi:10.1103/revmodphys.91.025003 · Cited by 22

Probing ultrafast electron correlations in high harmonic generation

Neufeld, O., & Cohen, O. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033037 · Cited by 21

Hydrogen dynamics and light-induced structural changes in hydrogenated amorphous silicon

Abtew, T. A., & Drabold, D. A. (2006) · Physical Review B · doi:10.1103/physrevb.74.085201 · Cited by 21

First-principles study of elastic and vibrational properties of Ni2MnIn magnetic shape memory alloys

Ağduk, S., & Gökoğlu, G. (2011) · The European Physical Journal B · doi:10.1140/epjb/e2011-10780-3 · Cited by 21

Valence-band mixing in first-principles envelope-function theory

Foreman, B. A. (2007) · Physical Review B · doi:10.1103/physrevb.76.045327 · Cited by 22

Harnessing molecular excited states with Lanczos chains

Baroni, S., Gebauer, R., Malcıoğlu, O. B., et al. (2010) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/22/7/074204 · Cited by 21

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

Skylaris, C., Haynes, P. D., Mostofi, A. A., et al. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/6/064209 · Cited by 21

Low-energy effective interactions beyond the constrained random-phase approximation by the functional renormalization group

Kinza, M., & Honerkamp, C. (2015) · Physical Review B · doi:10.1103/physrevb.92.045113 · Cited by 21

Evolution-operator method for density functional theory

Hernandez, E. R., Janecek, S., Kaczmarski, M., et al. (2007) · Physical Review B · doi:10.1103/physrevb.75.075108 · Cited by 21

Incoherent transport through molecules on silicon in the vicinity of a dangling bond

Raza, H., Bevan, K. H., & Kienle, D. (2008) · Physical Review B · doi:10.1103/physrevb.77.035432 · Cited by 21

Bandstructure meets many-body theory: The LDA+DMFT methodPreprint

Held, K., Andersen, O. K., Feldbacher, M., et al. (2012) · Cited by 21

Active learning of effective Hamiltonian for super-large-scale atomic structures

Ma, X., Chen, H., He, R., et al. (2025) · npj Computational Materials · doi:10.1038/s41524-025-01563-z · Cited by 20

Ultrafast Relaxation of Symmetry-Breaking Photo-Induced Atomic Forces

O’Mahony, S. M., Murphy‐Armando, F., Murray, É., Querales-Flores, J. D., Savić, I., & Fahy, S. (2019) · Physical Review Letters · doi:10.1103/physrevlett.123.087401 · Cited by 20

γ-Mn at the border between weak and strong correlations

Marco, I. D., Minář, J., Braun, J., et al. (2009) · The European Physical Journal B · doi:10.1140/epjb/e2009-00390-1 · Cited by 20

A theoretical study of the hydrogen-storage potential of (H2)4CH4in metal organic framework materials and carbon nanotubes

Li, Q., & Thonhauser, T. (2012) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/24/42/424204 · Cited by 20

First-Principles Studies of the Dynamics of [2]Rotaxane Molecular Switches

Phoa, K., Neaton, J. B., & Subramanian, V. (2009) · Nano Letters · doi:10.1021/nl901478a · Cited by 20

Improvement of Peat Using Portland Cement and Electrokinetic Injection Technique

Moayedi, H., Kassim, K. A., Kazemian, S., et al. (2014) · Arabian Journal for Science and Engineering · doi:10.1007/s13369-014-1245-x · Cited by 20

Slave mode expansion for obtaining ab initio interatomic potentials

Ai, X., Chen, Y., & Marianetti, C. A. (2014) · Physical Review B · doi:10.1103/physrevb.90.014308 · Cited by 20

Role of Symmetry in the Stability and Electronic Structure of Titanium Dioxide Nanowires

Aradi, B., Deák, P., Huy, H. A., et al. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp206183x · Cited by 20

Multi-scale approach to first-principles electron transport beyond 100 nm

Calogero, G., Papior, N., Koleini, M., et al. (2019) · Nanoscale · doi:10.1039/c9nr00866g · Cited by 20

Dual Resonant Sum Frequency Generations from Two-Dimensional Materials

Kim, Y., Kim, H., Jang, H., et al. (2020) · Nano Letters · doi:10.1021/acs.nanolett.0c01363 · Cited by 20

Ab initiomolecular dynamics simulations with linear scaling: application to liquid ethanol

Tsuchida, E. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/29/294212 · Cited by 20

Increased Loading of Eu3+ Ions in Monazite LaVO4 Nanocrystals via Pressure-Driven Phase Transitions

Gangwar, P., Pandey, M., Sivakumar, S., et al. (2013) · Crystal Growth & Design · doi:10.1021/cg3018908 · Cited by 20

Wannier functions and Born charge tensors of brookite TiO2

Posternak, M., Baldereschi, A., Walter, E. J., et al. (2006) · Physical Review B · doi:10.1103/physrevb.74.125113 · Cited by 20

Calculation of phonons in real-space density functional theory

Sharma, A., & Suryanarayana, P. (2023) · Physical review. E · doi:10.1103/physreve.108.045302 · Cited by 20

Dependence of band gaps in d -electron perovskite oxides on magnetism

Varignon, J., Malyi, O. I., & Zunger, A. (2021) · Physical review B · doi:10.1103/physrevb.105.165111 · Cited by 8

An Analysis of The Way to Argue in Articles of Exposition in Huai Nan Zi

Xiu-lin, D. (2009) · Journal of Shenyang Normal University

On writing methods of exposition

Yan, A. (2003) · Journal of Pingdingshan Institute of Technology

A Study on the Intercultural Communication of World Exposition

Peiming, W. (2009) · Journal of Shanghai Business School

The Cotton states and international exposition and South, illustrated : Including the official history of the exposition

Cooper, W. G., & Co, I. (1896) · doi:10.5479/sil.778430.39088011385838 · Cited by 2

Official catalogue and guide book to the Pan-American Exposition : with maps of exposition and illustrations

Exposition, P.-A. (1901) · doi:10.5479/sil.1009432.39088016989162 · Cited by 2