First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Hasan, Sahib; Rulis, Paul; Ching, Wai-Yim

doi:10.3390/cryst12081139

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Journal Article · Fri Aug 12 00:00:00 EDT 2022 · Crystals

DOI:https://doi.org/10.3390/cryst12081139· OSTI ID:1983106

Hasan, Sahib ^[1]; Rulis, Paul ^[2]; ^[2]

Al Muthanna Univ., Samawah (Iraq); Univ. of Missouri, Kansas City, MO (United States)
Al Muthanna Univ., Samawah (Iraq)

Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A₂M (H₂P₂O₇)₂•2H₂O with either triclinic or orthorhombic crystal structure. The molecule H₂P₂O₇ is the dominant molecular unit, whereas A = (K, Rb, NH₄, Tl), M = (Zn, Cu, Mg, Ni, Co, Mn), and H₂O stand for the cation elements, transition metals, and the water molecules, respectively. The electronic structure, interatomic bonding, partial charge distribution, optical properties, and mechanical properties are investigated by first-principles calculations based on density functional theory (DFT). Most of these 21 crystals are theoretically investigated for the first time. The calculated results show a complex interplay between A, M, H₂P₂O₇, and H₂O, resulting in either metallic, half-metallic, or semi-conducting characteristics. The novel concept of total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals to correlate with the calculated properties, especially the mechanical properties. This work provides a large database for pyrophosphate crystals and a road map for potential applications of a wider variety of phosphates.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; AC03-76SF00098

OSTI ID:: 1983106

Journal Information:: Crystals, Journal Name: Crystals Journal Issue: 8 Vol. 12; ISSN CRYSBC; ISSN 2073-4352

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (113)

Energy, Life, and ATP (Nobel Lecture) Boyer, Paul D. Angewandte Chemie International Edition, Vol. 37, Issue 17 https://doi.org/10.1002/(SICI)1521-3773(19980918)37:17<2296::AID-ANIE2296>3.0.CO;2-W	journal	September 1998
ATP Synthesis by Rotary Catalysis (Nobel lecture) Walker, John E. Angewandte Chemie International Edition, Vol. 37, Issue 17 https://doi.org/10.1002/(SICI)1521-3773(19980918)37:17<2308::AID-ANIE2308>3.0.CO;2-W	journal	September 1998
Open-Framework Inorganic Materials Cheetham, Anthony K.; Férey, Gérard; Loiseau, Thierry Angewandte Chemie International Edition, Vol. 38, Issue 22 https://doi.org/10.1002/(SICI)1521-3773(19991115)38:22<3268::AID-ANIE3268>3.0.CO;2-U	journal	November 1999
Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . Reuss, A. ZAMM - Zeitschrift für Angewandte Mathematik und Mechanik, Vol. 9, Issue 1 https://doi.org/10.1002/zamm.19290090104	journal	January 1929
Methanococcus jannaschii ORF mj0608 Codes for a Class C Inorganic Pyrophosphatase Protected by Co2+ or Mn2+ Ions against Fluoride Inhibition Kuhn, Nicholas J.; Wadeson, Albert; Ward, Simon Archives of Biochemistry and Biophysics, Vol. 379, Issue 2 https://doi.org/10.1006/abbi.2000.1860	journal	July 2000
Metabolism of Farnesol: Phosphorylation of Farnesol by Rat Liver Microsomal and Peroxisomal Fractions Westfall, Denise; Aboushadi, Nahla; Shackelford, Janis E. Biochemical and Biophysical Research Communications, Vol. 230, Issue 3 https://doi.org/10.1006/bbrc.1996.6014	journal	January 1997
Cytoplasmic Inorganic Pyrophosphatase Baykov, A. A.; Cooperman, B. S.; Goldman, A. Inorganic Polyphosphates https://doi.org/10.1007/978-3-642-58444-2_7	book	January 1999
Novel vanadium phosphate phases as catalysts for selective oxidation Datta, Arunabha; Agarwal, Monika; Dasgupta, Soumen Journal of Chemical Sciences, Vol. 114, Issue 4 https://doi.org/10.1007/BF02703828	journal	August 2002
A New Photoluminescent Co(II)-Diphosphate Cluster Templated by Fampridine Cation: Synthesis and Biophysicochemical Evaluation Saad, Ahlem Ben; Ratel-Ramond, Nicolas; Rzaigui, Mohamed Journal of Cluster Science, Vol. 27, Issue 2 https://doi.org/10.1007/s10876-015-0966-7	journal	January 2016
VPO catalyst for n-butane oxidation to maleic anhydride: A goal achieved, or a still open challenge? Ballarini, N.; Cavani, F.; Cortelli, C. Topics in Catalysis, Vol. 38, Issue 1-3 https://doi.org/10.1007/s11244-006-0080-z	journal	July 2006
The thermal conductivity of metallic ceramics Williams, Wendell S. JOM, Vol. 50, Issue 6 https://doi.org/10.1007/s11837-998-0131-y	journal	June 1998
Theoretical calculations of elastic, mechanical and thermal properties of REPt3 (RE = Sc, Y and Lu) intermetallic compounds based on DFT Thakur, V.; Pagare, G. Indian Journal of Physics, Vol. 92, Issue 12 https://doi.org/10.1007/s12648-018-1242-0	journal	August 2018
High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides Varshney, Dinesh; Jain, S.; Shriya, S. Journal of Theoretical and Applied Physics, Vol. 10, Issue 3 https://doi.org/10.1007/s40094-016-0214-z	journal	April 2016
Mitochondrial oxidative phosphorylation changes in the life span. Molecular aspects and physiopathological implications Papa, S. Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1276, Issue 2 https://doi.org/10.1016/0005-2728(96)00077-1	journal	September 1996
The biochemistry of the nucleic acids, 10th edition Arnstein, H. R. V. FEBS Letters, Vol. 219, Issue 2 https://doi.org/10.1016/0014-5793(87)80278-8	journal	July 1987
Transmission electron microscopy observations at the interface of bone and four types of calcium phosphate ceramics with different calcium/phosphorus molar ratios Kitsugi, T. Biomaterials, Vol. 16, Issue 14 https://doi.org/10.1016/0142-9612(95)98907-V	journal	September 1995
Cloning and expression of a unique inorganic pyrophosphatase from Bacillus subtilis : evidence for a new family of enzymes Shintani, Toshio; Uchiumi, Toshio; Yonezawa, Tomoki FEBS Letters, Vol. 439, Issue 3 https://doi.org/10.1016/S0014-5793(98)01381-7	journal	November 1998
Investigations of the metal ion-binding sites of yeast inorganic pyrophosphatase. Knight, W. B.; Dunaway-Mariano, D.; Ransom, S. C. Journal of Biological Chemistry, Vol. 259, Issue 5 https://doi.org/10.1016/S0021-9258(17)43231-5	journal	March 1984
Synthesis, X-ray crystal structure and vibrational spectroscopy of the acidic pyrophosphate KMg0.5H2P2O7·H2O Harcharras, M.; Capitelli, F.; Ennaciri, A. Journal of Solid State Chemistry, Vol. 176, Issue 1 https://doi.org/10.1016/S0022-4596(03)00339-6	journal	November 2003
Cathode properties of pyrophosphates for rechargeable lithium batteries Uebou, Y. Solid State Ionics, Vol. 148, Issue 3-4 https://doi.org/10.1016/S0167-2738(02)00069-3	journal	June 2002
Luminescence and scintillation properties of praseodymium poly and diphosphates Jouini, A.; Gâcon, J. C.; Ferid, M. Optical Materials, Vol. 24, Issue 1-2 https://doi.org/10.1016/S0925-3467(03)00122-8	journal	October 2003
Electronic structure of vanadyl pyrophosphate: cluster model studies Witko, M.; Tokarz, R.; Haber, J. Journal of Molecular Catalysis A: Chemical, Vol. 166, Issue 1 https://doi.org/10.1016/S1381-1169(00)00470-2	journal	January 2001
An in situ electrical conductivity study of LaCoFe perovskite-based catalysts in correlation with the total oxidation of methane Popescu, Ionel; Wu, Yihao; Granger, Pascal Applied Catalysis A: General, Vol. 485 https://doi.org/10.1016/j.apcata.2014.07.025	journal	September 2014
Oligomerization of H+-pyrophosphatase and its structural and functional consequences Mimura, Hisatoshi; Nakanishi, Yoichi; Maeshima, Masayoshi Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1708, Issue 3 https://doi.org/10.1016/j.bbabio.2005.05.004	journal	July 2005
Do metabolic HAD phosphatases moonlight as protein phosphatases? Gohla, Antje Biochimica et Biophysica Acta (BBA) - Molecular Cell Research, Vol. 1866, Issue 1 https://doi.org/10.1016/j.bbamcr.2018.07.007	journal	January 2019
Kinetics of pyrophosphate-driven proton uptake by acidocalcisomes of Leptomonas wallacei Moraes Moreira, Bernardo Luiz; Soares Medeiros, Lia Carolina A.; Miranda, Kildare Biochemical and Biophysical Research Communications, Vol. 334, Issue 4 https://doi.org/10.1016/j.bbrc.2005.06.205	journal	September 2005
Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations Benkabou, A.; Bouafia, H.; Sahli, B. Chinese Journal of Physics, Vol. 54, Issue 1 https://doi.org/10.1016/j.cjph.2016.03.001	journal	February 2016
First-principles study of opto-electronic and thermoelectric properties of SrCdSnX4 (X=S, Se, Te) alkali metal chalcogenides Irfan, Muhammad; Azam, Sikander; Dahshan, Alaa Computational Condensed Matter, Vol. 30 https://doi.org/10.1016/j.cocom.2021.e00625	journal	March 2022
First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides Liu, Z. T. Y.; Zhou, X.; Gall, D. Computational Materials Science, Vol. 84 https://doi.org/10.1016/j.commatsci.2013.12.038	journal	March 2014
Inorganic pyrophosphatases: One substrate, three mechanisms Kajander, Tommi; Kellosalo, Juho; Goldman, Adrian FEBS Letters, Vol. 587, Issue 13 https://doi.org/10.1016/j.febslet.2013.05.003	journal	May 2013
Proton-pyrophosphatase and polyphosphate in acidocalcisome-like vesicles from oocytes and eggs of Periplaneta americana Motta, Lucimar S.; Ramos, Isabela B.; Gomes, Fabio M. Insect Biochemistry and Molecular Biology, Vol. 39, Issue 3 https://doi.org/10.1016/j.ibmb.2008.11.003	journal	March 2009
Temperature effect on the material removal mechanism of soft-brittle crystals at nano/micron scale Liu, Qi; Liao, Zhirong; Axinte, Dragos International Journal of Machine Tools and Manufacture, Vol. 159 https://doi.org/10.1016/j.ijmachtools.2020.103620	journal	December 2020
Microscopic theory of hardness and design of novel superhard crystals Tian, Yongjun; Xu, Bo; Zhao, Zhisheng International Journal of Refractory Metals and Hard Materials, Vol. 33 https://doi.org/10.1016/j.ijrmhm.2012.02.021	journal	July 2012
Tetranuclear pyrophosphate-bridged Cu(II) complex with 2,2′-dipyridylamine: Crystal structure, spectroscopy and magnetism Xu, Jing-Yuan; Tian, Jin-Lei; Zhang, Qing-Wei Inorganic Chemistry Communications, Vol. 11, Issue 1 https://doi.org/10.1016/j.inoche.2007.10.016	journal	January 2008
Modeling hardness of polycrystalline materials and bulk metallic glasses Chen, Xing-Qiu; Niu, Haiyang; Li, Dianzhong Intermetallics, Vol. 19, Issue 9 https://doi.org/10.1016/j.intermet.2011.03.026	journal	September 2011
Two new acidic diphosphates Rb2M(H2P2O7)2·2H2O (M = Zn and Mg): Crystal structures and vibrational study Essehli, Rachid; El Bali, Brahim; Lachkar, Mohammed Journal of Alloys and Compounds, Vol. 492, Issue 1-2 https://doi.org/10.1016/j.jallcom.2009.11.095	journal	March 2010
Properties–structure relationship research on LiCaPO4:Eu2+ as blue phosphor for NUV LED application Zhang, Xinguo; Mo, Fuwang; Zhou, Liya Journal of Alloys and Compounds, Vol. 575 https://doi.org/10.1016/j.jallcom.2013.05.188	journal	October 2013
Anisotropic elastic and thermal properties of titanium borides by first-principles calculations Sun, Liang; Gao, Yimin; Xiao, Bing Journal of Alloys and Compounds, Vol. 579 https://doi.org/10.1016/j.jallcom.2013.06.119	journal	December 2013
Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study Zhou, Xiuquan; Gall, Daniel; Khare, Sanjay V. Journal of Alloys and Compounds, Vol. 595 https://doi.org/10.1016/j.jallcom.2014.01.116	journal	May 2014
Theoretical prediction of the structural, electronic, mechanical and thermodynamic properties of the binary α-As 2 Te 3 and β-As 2 Te 3 Deng, Hucheng Journal of Alloys and Compounds, Vol. 656 https://doi.org/10.1016/j.jallcom.2015.09.195	journal	January 2016
First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide Ali, M. A.; Anwar Hossain, M.; Rayhan, M. A. Journal of Alloys and Compounds, Vol. 781 https://doi.org/10.1016/j.jallcom.2018.12.035	journal	April 2019
Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP2O7 Xiang, Huimin; Feng, Zhihai; Zhou, Yanchun Journal of the European Ceramic Society, Vol. 34, Issue 7 https://doi.org/10.1016/j.jeurceramsoc.2014.01.003	journal	July 2014
Insight into the structural, elastic and electronic properties of tetragonal inter-alkali metal chalcogenides CsNaX (X=S, Se, and Te) from first-principles calculations Heciri, D.; Belkhir, H.; Belghit, R. Materials Chemistry and Physics, Vol. 221 https://doi.org/10.1016/j.matchemphys.2018.09.024	journal	January 2019
Effect of surface scallop tool marks generated in micro-milling repairing process on the optical performance of potassium dihydrogen phosphate crystal Cheng, Jian; Xiao, Yong; Liu, Qi Materials & Design, Vol. 157 https://doi.org/10.1016/j.matdes.2018.07.057	journal	November 2018
A journey from phosphotyrosine to phosphohistidine and beyond Hunter, Tony Molecular Cell, Vol. 82, Issue 12 https://doi.org/10.1016/j.molcel.2022.05.007	journal	June 2022
Synthesis, crystal structure, vibrational spectroscopy and electrochemical investigations of a new acidic metal pyrophosphate NiK1.18N0.82(H2P2O7)2.2H2O Elhafiane, F. Z.; Khaoulaf, R.; Harcharras, M. Journal of Molecular Structure, Vol. 1245 https://doi.org/10.1016/j.molstruc.2021.131234	journal	December 2021
A rapid co-precipitation and non-isothermal decomposition kinetics of new binary Mn0.5Co0.5(H2PO4)2·2H2O Boonchom, Banjong; Youngme, Sujittra; Danvirutai, Chanaiporn Solid State Sciences, Vol. 10, Issue 2 https://doi.org/10.1016/j.solidstatesciences.2007.09.008	journal	February 2008
Top-Seeded Solution Crystal Growth, Morphology, Optical and Thermal Properties of Ba₃(ZnB₅O₁₀)PO₄ Yu, Hongwei; Cantwell, Jacqueline; Wu, Hongping Crystal Growth & Design, Vol. 16, Issue 7 https://doi.org/10.1021/acs.cgd.6b00529	journal	June 2016
M₄Mg₄(P₂O₇)₃ (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications Yu, Hongwei; Young, Joshua; Wu, Hongping Chemistry of Materials, Vol. 29, Issue 4 https://doi.org/10.1021/acs.chemmater.7b00167	journal	February 2017
Strong Nonlinear-Optical Response in the Pyrophosphate CsLiCdP₂O₇ with a Short Cutoff Edge Shen, Yaoguo; Zhao, Sangen; Zhao, Bingqing Inorganic Chemistry, Vol. 55, Issue 22 https://doi.org/10.1021/acs.inorgchem.6b02278	journal	October 2016
Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNA Poudel, Lokendra; Twarock, Reidun; Steinmetz, Nicole F. The Journal of Physical Chemistry B, Vol. 121, Issue 26 https://doi.org/10.1021/acs.jpcb.7b02569	journal	June 2017
Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite Poudel, Lokendra; Tamerler, Candan; Misra, Anil The Journal of Physical Chemistry C, Vol. 121, Issue 51 https://doi.org/10.1021/acs.jpcc.7b10004	journal	December 2017
Single-Turnover Kinetics of Saccharomyces cerevisiae Inorganic Pyrophosphatase ^† Halonen, Pasi; Baykov, Alexander A.; Goldman, Adrian Biochemistry, Vol. 41, Issue 40 https://doi.org/10.1021/bi026018z	journal	October 2002
Crystal and Band Structures, Bonding, and Optical Properties of Solid Compounds of Alkaline Indium (III) Pyrophosphates MInP ₂ O ₇ (M = Na, K, Rb, Cs) Zhang, Yongchun; Cheng, Wendan; Wu, Dongsheng Chemistry of Materials, Vol. 16, Issue 21 https://doi.org/10.1021/cm0491330	journal	October 2004
Recent Advances in Zinc Enzymology Lipscomb, William N.; Sträter, Norbert Chemical Reviews, Vol. 96, Issue 7 https://doi.org/10.1021/cr950042j	journal	January 1996
Binuclear Metallohydrolases Wilcox, Dean E. Chemical Reviews, Vol. 96, Issue 7 https://doi.org/10.1021/cr950043b	journal	January 1996
Investigation of the Mechanism of n -Butane Oxidation on Vanadium Phosphorus Oxide Catalysts: Evidence from Isotopic Labeling Studies Chen, Bin; Munson, Eric J. Journal of the American Chemical Society, Vol. 124, Issue 8 https://doi.org/10.1021/ja010285v	journal	February 2002
A New Deep-Ultraviolet Transparent Orthophosphate LiCs₂PO₄ with Large Second Harmonic Generation Response Li, Lin; Wang, Ying; Lei, Bing-Hua Journal of the American Chemical Society, Vol. 138, Issue 29 https://doi.org/10.1021/jacs.6b06053	journal	July 2016
Advances in development of new tools for the study of phosphohistidine Makwana, Mehul V.; Muimo, Richmond; Jackson, Richard FW Laboratory Investigation, Vol. 98, Issue 3 https://doi.org/10.1038/labinvest.2017.126	journal	March 2018
The protein histidine phosphatase LHPP is a tumour suppressor Hindupur, Sravanth K.; Colombi, Marco; Fuhs, Stephen R. Nature, Vol. 555, Issue 7698 https://doi.org/10.1038/nature26140	journal	March 2018
Coordination tuning of cobalt phosphates towards efficient water oxidation catalyst Kim, Hyunah; Park, Jimin; Park, Inchul Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9253	journal	September 2015
Large magneto-Seebeck effect in magnetic tunnel junctions with half-metallic Heusler electrodes Boehnke, Alexander; Martens, Ulrike; Sterwerf, Christian Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01784-x	journal	November 2017
Single crystal structure, vibrational spectroscopy, gas sorption and antimicrobial properties of a new inorganic acidic diphosphates material (NH4)2Mg(H2P2O7)2•2H2O Essehli, Rachid; Sabri, Souhir; El-Mellouhi, Fedwa Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-65718-2	journal	June 2020
Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations Hasan, Sahib; Baral, Khagendra; Li, Neng Scientific Reports, Vol. 11, Issue 1 https://doi.org/10.1038/s41598-021-89281-6	journal	May 2021
Quantum Mechanical Metric for Internal Cohesion in Cement Crystals Dharmawardhana, C. C.; Misra, A.; Ching, Wai-Yim Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep07332	journal	December 2014
KB(PO₄)F: a novel acentric deep-ultraviolet material Jiang, Ji-Hong; Zhang, Lin-Chuan; Huang, Ya-Xi Dalton Transactions, Vol. 46, Issue 5 https://doi.org/10.1039/C6DT04026H	journal	January 2017
AMgPO ₄ ·6H ₂ O (A = Rb, Cs): strong SHG responses originated from orderly PO ₄ groups Zhou, Yuqiao; Cao, Liling; Lin, Chensheng Journal of Materials Chemistry C, Vol. 4, Issue 39 https://doi.org/10.1039/C6TC03295H	journal	January 2016
Low-temperature-flux syntheses of ultraviolet-transparent borophosphates Na₄MB₂P₃O₁₃(M = Rb, Cs) exhibiting a second-harmonic generation response Wu, Chao; Li, Longhua; Yang, Gang Dalton Transactions, Vol. 46, Issue 37 https://doi.org/10.1039/C7DT02649H	journal	January 2017
Fabrication and evaluation of Rb₂Co(H₂P₂O₇)₂·2H₂O/waterborne polyurethane nanocomposite coating for corrosion protection aspects Deyab, M. A.; Essehli, R.; El Bali, B. RSC Advances, Vol. 7, Issue 87 https://doi.org/10.1039/C7RA11212B	journal	January 2017
Superior performance of Na₇V₄(P₂O₇)₄PO₄ in sodium ion batteries Fang, Wenying; An, Zhongxun; Xu, Jiaqiang RSC Advances, Vol. 8, Issue 38 https://doi.org/10.1039/C8RA03682A	journal	January 2018
Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding Adhikari, Puja; Li, Neng; Shin, Matthew Physical Chemistry Chemical Physics, Vol. 22, Issue 33 https://doi.org/10.1039/D0CP03145C	journal	January 2020
Te₃O₃(PO₄)₂: a phosphate crystal with large birefringence activated by the highly distorted [TeO₅] group and antiparallel [PO₄] pseudo-layer Dong, Weimin; Sun, Yingjie; Yao, Qian Journal of Materials Chemistry C, Vol. 8, Issue 28 https://doi.org/10.1039/D0TC02311F	journal	January 2020
A novel subfamily of monomeric inorganic pyrophosphatases in photosynthetic eukaryotes Gómez-García, María R.; Losada, Manuel; Serrano, Aurelio Biochemical Journal, Vol. 395, Issue 1 https://doi.org/10.1042/BJ20051657	journal	March 2006
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I Mulliken, R. S. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740588	journal	October 1955
Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2 Ravindran, P.; Fast, Lars; Korzhavyi, P. A. Journal of Applied Physics, Vol. 84, Issue 9 https://doi.org/10.1063/1.368733	journal	November 1998
Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties Hasan, Sahib; Adhikari, Puja; Baral, Khagendra AIP Advances, Vol. 10, Issue 7 https://doi.org/10.1063/5.0013345	journal	July 2020
The phosphohistidine phosphatase SixA dephosphorylates the phosphocarrier NPr Schulte, Jane E.; Roggiani, Manuela; Shi, Hui Journal of Biological Chemistry, Vol. 296 https://doi.org/10.1074/jbc.RA120.015121	journal	January 2021
Vibrational Study of Dipotassium Zinc Bis(Dihydrogendiphosphate) Dihydrate, K ₂ ZN(H ₂ P ₂ O ₇ ) ₂ ·2H ₂ O Khaoulaf, Redouane; Ezzaafrani, Mustapha; Ennaciri, Abdelaziz Phosphorus, Sulfur, and Silicon and the Related Elements, Vol. 187, Issue 11 https://doi.org/10.1080/10426507.2012.685669	journal	November 2012
Structure and Vibrational Spectra of a New Acidic Diphosphate K ₂ Cu(H ₂ P ₂ O ₇ ) ₂ ·2H ₂ O Khaoulaf, R.; Ennaciri, A.; Ezzaafrani, M. Phosphorus, Sulfur, and Silicon and the Related Elements, Vol. 188, Issue 8 https://doi.org/10.1080/10426507.2012.736096	journal	August 2013
New acidic pyrophosphate CoK _1.078 N _0.922 (H ₂ P ₂ O ₇ ) ₂ .2H ₂ O. Crystal structure and vibrational spectroscopy Elhafiane, Fatima Zahra; Brouzi, Khalid; Khaoulaf, Redouane Phosphorus, Sulfur, and Silicon and the Related Elements, Vol. 195, Issue 2 https://doi.org/10.1080/10426507.2019.1661412	journal	September 2019
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals Pugh, S. F. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 45, Issue 367 https://doi.org/10.1080/14786440808520496	journal	August 1954
The Elastic Behaviour of a Crystalline Aggregate Hill, R. Proceedings of the Physical Society. Section A, Vol. 65, Issue 5 https://doi.org/10.1088/0370-1298/65/5/307	journal	May 1952
Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation Liu, Z. T. Y.; Zhou, X.; Khare, S. V. Journal of Physics: Condensed Matter, Vol. 26, Issue 2 https://doi.org/10.1088/0953-8984/26/2/025404	journal	December 2013
Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K ₂ Mg (H ₂ P ₂ O ₇ ) ₂ ·2H ₂ O Adhikari, Puja; Khaoulaf, Redouane; Ez-Zahraouy, Hamid Royal Society Open Science, Vol. 4, Issue 12 https://doi.org/10.1098/rsos.170982	journal	December 2017
Inorganic pyrophosphatase is a component of the Drosophila nucleosome remodeling factor complex Gdula, David A.; Sandaltzopoulos, Raphael; Tsukiyama, Toshio Genes & Development, Vol. 12, Issue 20 https://doi.org/10.1101/gad.12.20.3206	journal	October 1998
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First-principles elastic constants and electronic structure of α − Pt 2 Si and PtSi Beckstein, O.; Klepeis, J. E.; Hart, G. L. W. Physical Review B, Vol. 63, Issue 13 https://doi.org/10.1103/PhysRevB.63.134112	journal	March 2001
Efficient linearization of the augmented plane-wave method Madsen, Georg K. H.; Blaha, Peter; Schwarz, Karlheinz Physical Review B, Vol. 64, Issue 19 https://doi.org/10.1103/PhysRevB.64.195134	journal	October 2001
Electronic structure and optical conductivities of 20 MAX-phase compounds Mo, Yuxiang; Rulis, Paul; Ching, W. Y. Physical Review B, Vol. 86, Issue 16 https://doi.org/10.1103/PhysRevB.86.165122	journal	October 2012
Necessary and sufficient elastic stability conditions in various crystal systems Mouhat, Félix; Coudert, François-Xavier Physical Review B, Vol. 90, Issue 22 https://doi.org/10.1103/PhysRevB.90.224104	journal	December 2014
Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Z r 41.2 T i 13.8 C u 12.5 N i 10 B e 22.5 Hunca, Batu; Dharmawardhana, Chamila; Sakidja, Ridwan Physical Review B, Vol. 94, Issue 14 https://doi.org/10.1103/PhysRevB.94.144207	journal	October 2016
Universal Elastic Anisotropy Index Ranganathan, Shivakumar I.; Ostoja-Starzewski, Martin Physical Review Letters, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevLett.101.055504	journal	August 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Spintronics: Fundamentals and applications Žutić, Igor; Fabian, Jaroslav; Das Sarma, S. Reviews of Modern Physics, Vol. 76, Issue 2 https://doi.org/10.1103/RevModPhys.76.323	journal	April 2004
K₂M(H₂P₂O₇)₂·2H₂O (M= Ni, Cu, Zn): orthorhombic forms and Raman spectra Essehli, Rachid; El Bali, Brahim; Alaoui Tahiri, Aziz Acta Crystallographica Section C Crystal Structure Communications, Vol. 61, Issue 12 https://doi.org/10.1107/S0108270105036656	journal	November 2005
Dipotassium zinc bis(dihydrogendiphosphate) dihydrate, K ₂ Zn(H ₂ P ₂ O ₇ ) ₂ ·2H ₂ O Tahiri, Aziz Alaoui; Ouarsal, Rachid; Lachkar, Mohammed Acta Crystallographica Section E Structure Reports Online, Vol. 59, Issue 4 https://doi.org/10.1107/S1600536803005440	journal	March 2003
Dipotassium nickel(II) bis(dihydrogendiphosphate) dihydrate, K₂Ni(H₂P₂O₇)₂·2H₂O Tahiri, Aziz Alaoui; Messouri, Ibtissam; Lachkar, Mohammed Acta Crystallographica Section E Structure Reports Online, Vol. 60, Issue 1 https://doi.org/10.1107/S1600536803028344	journal	December 2003
(NH ₄ ) ₂ [Co(H ₂ P ₂ O ₇ ) ₂ (H ₂ O) ₂ ] Essehli, Rachid; Lachkar, Mohammed; Svoboda, Ingrid Acta Crystallographica Section E Structure Reports Online, Vol. 61, Issue 4 https://doi.org/10.1107/S1600536805008639	journal	March 2005
(NH ₄ ) ₂ [Ni(H ₂ P ₂ O ₇ ) ₂ (H ₂ O) ₂ ] Essehli, Rachid; Lachkar, Mohammed; Svoboda, Ingrid Acta Crystallographica Section E Structure Reports Online, Vol. 61, Issue 4 https://doi.org/10.1107/S1600536805008640	journal	March 2005
The triclinic form of dipotassium cobalt(II) bis(dihydrogendiphosphate) dihydrate Lamhamdi, Abdellatif; Essehli, Rachid; El Bali, Brahim Acta Crystallographica Section E Structure Reports Online, Vol. 67, Issue 6 https://doi.org/10.1107/S1600536811016345	journal	May 2011
X-Ray Structure of Yeast Inorganic Pyrophosphatase Complexed with Manganese and Phosphate Harutyunyan, Emil H.; Kuranova, Inna P.; Vainshtein, Boris K. European Journal of Biochemistry, Vol. 239, Issue 1 https://doi.org/10.1111/j.1432-1033.1996.0220u.x	journal	July 1996
Ab Initio Calculation of Elastic Constants of Ceramic Crystals Yao, Hongzhi; Ouyang, Lizhi; Ching, Wai-Yim Journal of the American Ceramic Society, Vol. 90, Issue 10 https://doi.org/10.1111/j.1551-2916.2007.01931.x	journal	October 2007
Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates Dharmawardhana, Chamila; Bakare, Morayo; Misra, Anil Journal of the American Ceramic Society, Vol. 99, Issue 6 https://doi.org/10.1111/jace.14214	journal	March 2016
First‐principles study in an inter‐granular glassy film model of silicon nitride Ching, Wai‐Yim; Yoshiya, Masato; Adhikari, Puja Journal of the American Ceramic Society, Vol. 101, Issue 7 https://doi.org/10.1111/jace.15538	journal	March 2018
Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals San, Saro; Li, Neng; Tao, Yong Journal of the American Ceramic Society, Vol. 101, Issue 11 https://doi.org/10.1111/jace.15774	journal	May 2018
The Phosphohistidine Phosphatase SixA Targets a Phosphotransferase System Schulte, Jane E.; Goulian, Mark mBio, Vol. 9, Issue 6 https://doi.org/10.1128/mBio.01666-18	journal	November 2018
New thallium diphosphates Tl₂ Me(H₂P₂O₇)₂ · 2 H₂O, Me = Mg, Mn, Co, Ni and Zn. Synthesis, single crystal X-ray structures and powder X-ray structure of the Mg phase El Bali, Brahim; Capitelli, Francesco; Alaoui, Aziz Tahiri Zeitschrift für Kristallographie - Crystalline Materials, Vol. 223, Issue 7 https://doi.org/10.1524/zkri.2008.0047	journal	July 2008
Two new ammonium diphosphates: crystal structure of Mn_0.5NH₄H₂P₂O₇·H₂O and MnNaNH₄P₂O₇·3H₂O Capitelli, Francesco; Brouzi, Khalid; Harcharras, Mohamed Zeitschrift für Kristallographie - Crystalline Materials, Vol. 219, Issue 2 https://doi.org/10.1524/zkri.219.2.93.26318	journal	February 2004
Crystal structure and vibrational spectroscopy of the new acidic diphosphate (NH4)2Zn(H2P2O7)2 · 2 H2O Capitelli, Francesco; Khaoulaf, Redouane; Harcharras, Mohamed Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 1 https://doi.org/10.1524/zkri.220.1.25.58883	journal	January 2005
Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations Khaoulaf, Redouane; Adhikari, Puja; Harcharras, Mohamed Applied Sciences, Vol. 9, Issue 5 https://doi.org/10.3390/app9050840	journal	February 2019
The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations Luan, Xinghe; Qin, Hongbo; Liu, Fengmei Crystals, Vol. 8, Issue 8 https://doi.org/10.3390/cryst8080307	journal	July 2018
First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals Hasan, Sahib; San, Saro; Baral, Khagendra Materials, Vol. 15, Issue 8 https://doi.org/10.3390/ma15082843	journal	April 2022

Similar Records

Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

Journal Article · Tue Feb 26 23:00:00 EST 2019 · Applied Sciences · OSTI ID:1530864

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K₂Mg (H₂P₂O₇)₂·2H₂O

Journal Article · Tue Dec 05 23:00:00 EST 2017 · Royal Society Open Science · OSTI ID:1523835

Enhanced stability and local structure in biologically relevant amorphous materials containing pyrophosphate

Journal Article · Thu Oct 25 00:00:00 EDT 2012 · J. Mater. Chem. · OSTI ID:1043721

Related Subjects

36 MATERIALS SCIENCE
Crystallography
Materials Science
density functional theory
electronic structure
first-principles calculations
mechanical properties
optical properties
pyrophosphate crystals

First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals

Citation Formats

References (113)

Similar Records

Related Subjects