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RESEARCH PAPER · Physical Review B · 2011

First-principles study of misfit strain-stabilized ferroelectric SnTiO 3

William D. Parker, James M. Rondinelli, Serge Nakhmanson

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First-principles study of misfit strain-stabilized ferroelectric SnTiO 3OriginalFerroelectricity of Sn-doped SrTiO 3 perovskites with tin at both A and B sites40First principles calculation on elastic, electronic and optical properties of new cubic (Pm3m) pb-free perovskite oxide of SnZrO311First principles calculation on structural and lattice dynamic of SnTiO3 and SnZrO325Ab-initio study of active lone pair of Ge2+ cation in novel perovskite GeTiO3 compound0Comparative study of cubic Pm3m between SnZrO3 and PbZrO3 by first principles calculation3First-principles study of pressure dependent elastic properties in selected perovskite materials1Structural, Electronic, and Lattice Dynamics of PbTiO3, SnTiO3, and SnZrO3: A Comparative First-Principles Study50Visible Light driven Tin Titanate Photo-Catalyst Prepared by Co- Precipitation Method5High performance lead free ferroelectric ATiO3/SnTiO3 superlattices6FIRST-PRINCIPLES CALCULATION OF LEAD-FREE PEROVSKITE SnTiO 314Effects of Sn2+ Ion Size on Sn Doped SrTiO38First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO 322Establishment of Structural and Elastic Properties of Titanate Compounds Based on Pb, Sn and Ge by First-Principles Calculation5High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability58First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge)29Synthesis of Divalent Sn Compounds Under Microwave Non‐Equilibrium Reaction Field1Ruddleson-Popper phase SnO(SnTiO3)n: Lead-free layered ferroelectric materials with large spontaneous polarization13First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskite SnTiO3 and PbTiO336Concurrent bandgap narrowing and polarization enhancement in epitaxial ferroelectric nanofilms15Atomic layer deposition of environmentally benign SnTiOx as a potential ferroelectric material25Synthesis Characterization and Photocatalytic Activity of SnTiO3 Prepared by Co-Precipitation Peroxide Method7Ferroelectric phase transition of perovskite SnTiO3 based on the first principles4Structure–Curie temperature relationships in BaTiO3 -based ferroelectric perovskites: Anomalous behavior of (Ba,Cd)TiO3 from DFT, statistical inference, and experiments51Piezoelectric Response of Sn and Mn Modified Lead Titanate Piezoelectric Ceramics1Chemistry, growth kinetics, and epitaxial stabilization of Sn2+ in Sn-doped SrTiO3 using (CH3)6Sn2 tin precursor20DFT/PBE0 study on structural, electronic and dielectric properties of SnZr 0.50 Ti 0.50 O 3 lead-free ferroelectric material29Polar instability under electrostatic doping in tetragonal SnTiO317Room-temperature relaxor ferroelectricity and photovoltaic effects in tin titanate directly deposited on a silicon substrate40Hydrogen annealing effects on local structures and oxidation states of atomic layer deposited SnOx8Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO336Epitaxially strained SnTiO 3 at finite temperatures6Interplay between Phonons and Anisotropic Elasticity Drives Negative Thermal Expansion in PbTiO 351The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications79Landau–Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles14Tin titanate—the hunt for a new ferroelectric perovskite21Investigation of phases and chemical states of tin titanate films grown by atomic layer deposition6Pushing the Limits of Metastability in Semiconducting Perovskite Oxides for Visible-Light-Driven Water Oxidation33Elastic, electronic and electrocaloric properties near room temperature in Mn -doped SnTiO3 from first-principles calculations6ATiO3/TiO (A=Pb, Sn) superlattice: Bridging ferroelectricity and conductivity2DFT Approaches for Smart Materials with Ferroelectric Properties1First-Principles Investigation of Structural, Electronic, and Optical Response of SnZrO3 with Al Inclusion for Optoelectronic Applications39Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials6Tetragonally strained crystal structure and ferroelectric properties of epitaxial PbTiO3 thin films grown on single-crystal Rh substrates6Studies of electronic structures and optical properties for cubic SnZrO3 and SnHfO3 under pressure7Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review59Prediction and Kinetic Stabilization of Sn(II)-Perovskite Oxide Nanoshells8Investigation of the structural, mechanical, optoelectronic and, thermoelectric characteristics of cubic GeTiO3: An ab initio study68A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications74An atomistic modeling study of high-throughput RVO3(R=La, Nd) perovskites for efficient solar energy conversion materials10Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study0Exploring the tunability of lead free Ba0.5Sn0.5TiO3 to mimic PbTiO32Universal Polar Instability in Highly Orthorhombic Perovskites6Emergent multiferroicity in two-dimensional electron gas of complex oxides for FET-based artificial synaptic junctions1TMDs Research with Atomic Layer Deposition (ALD) Technique1Electronic and magnetic transitions in infinite-layer nickelates by strain-orbital engineering0Intrinsic inverse band gap versus polarization relation in ferroelectric materials3A first-principles density functional theory study on the piezocatalytic activity of tetragonal perovskite PbTiO32Evidenced piezoelectricity in pulsed laser deposited perovskite tin titanate on silicon substrate1Charge-balanced synthesis and characterization of SnTiO3: toward a lead-free ferroelectric material2

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  1. Ferroelectricity of Sn-doped SrTiO 3 perovskites with tin at both A and B sites

    Physical Review B · 2012-08-14

    Shoichiro Suzuki, Atsushi Honda, Naoki Iwaji, Shin’ichi Higai, Akira Ando, Hiroshi Takagi, Hirofumi Kasatani, Kiyoshi Deguchi

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  2. First principles calculation on elastic, electronic and optical properties of new cubic (Pm3m) pb-free perovskite oxide of SnZrO3

    IEEE Symposium on Business, Engineering and Industrial Applications · 2012-09-01

    Mohamad Fariz Mohamad Taib, Muhamad Kamil Yaakob, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya

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  3. First principles calculation on structural and lattice dynamic of SnTiO3 and SnZrO3

    Ceramics International · 2012-10-13

    Mohamad Fariz Mohamad Taib, Muhamad Kamil Yaakob, Oskar Hasdinor Hassan, Amreesh Chandra, A.K. Arof, Muhd Zu Azhan Yahya

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  4. Ab-initio study of active lone pair of Ge2+ cation in novel perovskite GeTiO3 compound

    IEEE Colloquium on Humanities, Science and Engineering · 2012-12-01

    Mohamad Fariz Mohamad Taib, Muhamad Kamil Yaakob, Mohd Sazwan Affendi Rasiman, Fadhlul Wafi Badrudin, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya

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  5. Comparative study of cubic Pm3m between SnZrO3 and PbZrO3 by first principles calculation

    IEEE Colloquium on Humanities, Science and Engineering · 2012-12-01

    Mohamad Fariz Mohamad Taib, Muhamad Kamil Yaakob, Mohd Sazwan Affendi Rasiman, Fadhlul Wafi Badrudin, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya

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  6. First-principles study of pressure dependent elastic properties in selected perovskite materials

    Unknown journal · 2013-01-01

    Narasak Pandech

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  7. Structural, Electronic, and Lattice Dynamics of PbTiO3, SnTiO3, and SnZrO3: A Comparative First-Principles Study

    Integrated ferroelectrics · 2013-01-01

    Mohamad Fariz Mohamad Taib, Muhamad Kamil Yaakob, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya

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  8. Visible Light driven Tin Titanate Photo-Catalyst Prepared by Co- Precipitation Method

    Unknown journal · 2013-01-01

    K. S. Beenakumari

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  9. High performance lead free ferroelectric ATiO3/SnTiO3 superlattices

    Applied Physics Letters · 2013-08-05

    Ruizhi Zhang, Dawei Wang, Fei Li, Hong-Jun Ye, Xiaoyong Wei, Zhuo Xu

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  10. FIRST-PRINCIPLES CALCULATION OF LEAD-FREE PEROVSKITE SnTiO 3

    International Journal of Modern Physics B · 2013-08-26

    Hong-Jun Ye, Ruizhi Zhang, Dawei Wang, Yu Cui, JIE WEI, Chunlei Wang, Zhuo Xu, Shaobo Qu, Xiaoyong Wei

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  11. Effects of Sn2+ Ion Size on Sn Doped SrTiO3

    Japanese Journal of Applied Physics · 2013-09-01

    Shoichiro Suzuki, Atsushi Honda, Keigo Suzuki, Shin’ichi Higai, Akira Ando, Ken Niwa, Masashi Hasegawa

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  12. First Principles Calculation of Tetragonal (P4 mm) Pb-free Ferroelectric Oxide of SnTiO 3

    Ferroelectrics · 2014-01-03

    Mohamad Fariz Mohamad Taib, Muhamad Kamil Yaakob, Fadhlul Wafi Badrudin, T. I. T. Kudin, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya

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  13. Establishment of Structural and Elastic Properties of Titanate Compounds Based on Pb, Sn and Ge by First-Principles Calculation

    Applied Mechanics and Materials · 2014-02-01

    Nur Hafiz Hussin, Mohamad Fariz Mohamad Taib, N.A. Johari, Fadhlul Wafi Badrudin, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya

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  14. High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

    Physical Review B · 2014-04-14

    Rickard Armiento, Boris Kozinsky, Geoffroy Hautier, Marco Fornari, Gerd Ceder

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  15. First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge)

    Integrated ferroelectrics · 2014-05-23

    Mohamad Fariz Mohamad Taib, Muhamad Kamil Yaakob, Fadhlul Wafi Badrudin, Mohd Sazwan Affendi Rasiman, T. I. T. Kudin, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya

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  16. Synthesis of Divalent Sn Compounds Under Microwave Non‐Equilibrium Reaction Field

    Ceramic transactions /Ceramic transactions · 2014-09-05

    Hirotsugu Takizawa, Nozomi Sato, Jun Fukushima, Yamato Hayashi

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  17. Ruddleson-Popper phase SnO(SnTiO3)n: Lead-free layered ferroelectric materials with large spontaneous polarization

    Journal of Applied Physics · 2014-11-04

    Ruizhi Zhang, Dawei Wang, Xiuhong Zhu, Hong-Jun Ye, Xiaoyong Wei, Zhuo Xu

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  18. First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskite SnTiO3 and PbTiO3

    Physical Review B · 2015-01-12

    Krishna Chaitanya Pitike, William D. Parker, Lydie Louis, Serge Nakhmanson

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  19. Concurrent bandgap narrowing and polarization enhancement in epitaxial ferroelectric nanofilms

    Science and Technology of Advanced Materials · 2015-04-08

    Marina Tyunina, Lide Yao, Dagmar Chvostova, Alexandr Dejneka, Tomáš Kocourek, Miroslav Jelinek, Vladimir A. Trepakov, Sebastiaan van Dijken

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  20. Atomic layer deposition of environmentally benign SnTiOx as a potential ferroelectric material

    Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 2015-11-12

    Siliang Chang, Sathees Kannan Selvaraj, Yoon-Young Choi, Seungbum Hong, Serge Nakhmanson, Christos G. Takoudis

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  21. Synthesis Characterization and Photocatalytic Activity of SnTiO3 Prepared by Co-Precipitation Peroxide Method

    Chemical Sciences Journal · 2015-12-15

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  22. Ferroelectric phase transition of perovskite SnTiO3 based on the first principles

    Acta Physica Sinica · 2016-01-01

    Hong-Jun Ye, Wang Dawei, Jiang Zhi-Jun, Cheng Sheng, Xiaoyong Wei

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  23. Structure–Curie temperature relationships in BaTiO3 -based ferroelectric perovskites: Anomalous behavior of (Ba,Cd)TiO3 from DFT, statistical inference, and experiments

    Physical review. B./Physical review. B · 2016-04-11

    Prasanna V. Balachandran, Dezhen Xue, Turab Lookman

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  24. Piezoelectric Response of Sn and Mn Modified Lead Titanate Piezoelectric Ceramics

    John Wiley & Sons, Inc. eBooks · 2016-09-26

    Deepam Maurya, Hyun‐Cheol Song, Min‐Gyu Kang, Yongke Yan, Robert J. Bodnar, I. Levine, Ed Behnke, Haley Borsodi, J. I. Collar, Shashank Priya

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  25. Chemistry, growth kinetics, and epitaxial stabilization of Sn2+ in Sn-doped SrTiO3 using (CH3)6Sn2 tin precursor

    APL Materials · 2016-12-01

    Tianqi Wang, Krishna Chaitanya Pitike, Yakun Yuan, Serge Nakhmanson, Venkatraman Gopalan, Bharat Jalan

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  26. DFT/PBE0 study on structural, electronic and dielectric properties of SnZr 0.50 Ti 0.50 O 3 lead-free ferroelectric material

    Journal of Alloys and Compounds · 2017-04-26

    Renan Augusto Pontes Ribeiro, Sérgio Ricardo de Lázaro

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  27. Polar instability under electrostatic doping in tetragonal SnTiO3

    Physical review. B./Physical review. B · 2017-07-20

    Chao Ma, Xu He, Kuijuan Jin

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  28. Room-temperature relaxor ferroelectricity and photovoltaic effects in tin titanate directly deposited on a silicon substrate

    Physical review. B./Physical review. B · 2018-02-20

    Radhe Agarwal, Yogesh Sharma, Siliang Chang, Krishna Chaitanya Pitike, Changhee Sohn, Serge Nakhmanson, Christos G. Takoudis, Ho Nyung Lee, Rachel Tonelli, Jonathan Gardner, James Floyd Scott, Ram S. Katiyar, Seungbum Hong

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  29. Hydrogen annealing effects on local structures and oxidation states of atomic layer deposited SnOx

    Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 2018-05-01

    Siliang Chang, Sriram Vijayan, Mark Aindow, Gregory M. Jursich, Christos G. Takoudis

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  30. Structure-Directing Lone Pairs: Synthesis and Structural Characterization of SnTiO3

    Chemistry of Materials · 2018-11-28

    Leo Diehl, Sebastian Bette, Florian Pielnhofer, Sophia B. Betzler, Igor L. Moudrakovski, Geoffrey A. Ozin, Robert E. Dinnebier, Bettina Valeska Lotsch

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  31. Epitaxially strained SnTiO 3 at finite temperatures

    Chinese Physics B · 2018-12-01

    Dawei Wang, Laijun Liu, Jia Liu, Nan Zhang, Xiaoyong Wei

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  32. Interplay between Phonons and Anisotropic Elasticity Drives Negative Thermal Expansion in PbTiO 3

    Physical Review Letters · 2018-12-19

    Ethan T. Ritz, Nicole A. Benedek

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  33. The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

    Solid State Communications · 2019-01-21

    Qasim Mahmood, Bakhtiar Ul Haq, Muhammad Shahzad Yaseen, Shahid Mahmood Ramay, Muhammad Gul Bahar Ashiq, Asif Mahmood

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  34. Landau–Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles

    Journal of Materials Science · 2019-02-26

    Krishna Chaitanya Pitike, Nasser Khakpash, John Mangeri, George A. Rossetti, Serge Nakhmanson

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  35. Tin titanate—the hunt for a new ferroelectric perovskite

    Reports on Progress in Physics · 2019-08-01

    J Gardner, Atul Thakre, Ashok Kumar, J F Scott

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  36. Investigation of phases and chemical states of tin titanate films grown by atomic layer deposition

    Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 2019-12-20

    Hong Keun Chung, Jung Joon Pyeon, In-Hwan Baek, Ga Yeon Lee, Hansol Lee, Sung Ok Won, Jeong Hwan Han, Taek‐Mo Chung, Tae Joo Park, Seong Keun Kim

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  37. Pushing the Limits of Metastability in Semiconducting Perovskite Oxides for Visible-Light-Driven Water Oxidation

    Chemistry of Materials · 2020-03-10

    Shaun O’Donnell, Ching‐Chang Chung, Abigail Carbone, Rachel Broughton, Jacob L. Jones, Paul A. Maggard

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  38. Elastic, electronic and electrocaloric properties near room temperature in Mn -doped SnTiO3 from first-principles calculations

    Ceramics International · 2020-07-08

    Mustapha Tarnaoui, Noura Zaim, M. Kerouad, A. Zaim

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  39. ATiO3/TiO (A=Pb, Sn) superlattice: Bridging ferroelectricity and conductivity

    Computational Condensed Matter · 2020-08-13

    Syed Ali Raza, R. Zhang, Nan Zhang, Zhongxue Li, Laijun Liu, F. Zhang, Dong Wang, Chun‐Lin Jia

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  40. DFT Approaches for Smart Materials with Ferroelectric Properties

    Engineering materials · 2021-01-01

    Luís Henrique da Silveira Lacerda, Renan Augusto Pontes Ribeiro, Sérgio Ricardo de Lázaro

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  41. First-Principles Investigation of Structural, Electronic, and Optical Response of SnZrO3 with Al Inclusion for Optoelectronic Applications

    Physics of the Solid State · 2021-01-01

    Muhammad Rizwan, I. Iqra, S.S.A. Gillani, I. Zeba, M. Shakil‎, Zahid Usman

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  42. Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials

    APL Materials · 2021-02-01

    Florian Pielnhofer, Leo Diehl, Alberto Jiménez‐Solano, Annette Bussmann‐Holder, Johann Christian Schön, Bettina Valeska Lotsch

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  43. Tetragonally strained crystal structure and ferroelectric properties of epitaxial PbTiO3 thin films grown on single-crystal Rh substrates

    Materials Chemistry and Physics · 2021-03-07

    Hyun Wook Shin, Jong Yeog Son

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  44. Studies of electronic structures and optical properties for cubic SnZrO3 and SnHfO3 under pressure

    Ferroelectrics · 2021-12-10

    Dan Li, Zijuan Ji, Chunya Luo, Huaixing Wang

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  45. Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review

    Nanomaterials · 2022-03-01

    Mina Shahmohammadi, Rajib Mukherjee, Cortino Sukotjo, Urmila M. Diwekar, Christos G. Takoudis

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  46. Prediction and Kinetic Stabilization of Sn(II)-Perovskite Oxide Nanoshells

    Chemistry of Materials · 2022-08-30

    Shaun O’Donnell, David J. Osborn, Gowri Krishnan, Theresa Block, Aylin Koldemir, Thomas D. Small, Rachel Broughton, Jacob L. Jones, Rainer Pöttgen, Gunther G. Andersson, Gregory F. Metha, Paul A. Maggard

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  47. Investigation of the structural, mechanical, optoelectronic and, thermoelectric characteristics of cubic GeTiO3: An ab initio study

    Materials Today Communications · 2022-12-08

    Mumtaz Manzoor, Debidatta Behera, Ramesh Sharma, Muhammad Waqas Iqbal, Sanat Kumar Mukherjee, R. Khenata, Saleh S. Alarfaji, Huda A. Alzahrani

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  48. A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications

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  49. An atomistic modeling study of high-throughput RVO3(R=La, Nd) perovskites for efficient solar energy conversion materials

    Physica B Condensed Matter · 2023-04-13

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  50. Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study

    AIP Advances · 2023-07-01

    Md. Jaynal Abedin, Md. Sajib Hossain, M. Atikur Rahman, Ehsanul Azim, Md. Majibul Haque Babu, Md. Ibrahim Kholil, Alamgir Kabir

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