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First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters. Nanomaterials (Basel). 2023 Aug 17; 13(16).
Vig A, Doan E, Yang K. PMID: 37630943; PMCID: PMC10458230.
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Perovskite superlattices with efficient carrier dynamics. Nature. 2022 08; 608(7922):317-323.
Lei Y, Li Y, Lu C, Yan Q, Wu Y, Babbe F, Gong H, Zhang S, Zhou J, Wang R, Zhang R, Chen Y, Tsai H, Gu Y, Hu H, Lo YH, Nie W, Lee T, Luo J, Yang K, Jang KI, Xu S. PMID: 35948711.
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20 Fields:
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Elucidate interfacial disorder effects on the perpendicular magnetic anisotropy at Fe/MgO heterostructure from first-principles calculations. J Phys Condens Matter. 2022 Mar 23; 34(21).
Nazir S, Yang K. PMID: 35240586.
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High-Throughput Design of Interfacial Perpendicular Magnetic Anisotropy at Heusler/MgO Heterostructures. ACS Appl Mater Interfaces. 2022 Feb 23; 14(7):9734-9743.
Jiang S, Nazir S, Yang K. PMID: 35139635.
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1 Fields:
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A fabrication process for flexible single-crystal perovskite devices. Nature. 2020 07; 583(7818):790-795.
Lei Y, Chen Y, Zhang R, Li Y, Yan Q, Lee S, Yu Y, Tsai H, Choi W, Wang K, Luo Y, Gu Y, Zheng X, Wang C, Wang C, Hu H, Li Y, Qi B, Lin M, Zhang Z, Dayeh SA, Pharr M, Fenning DP, Lo YH, Luo J, Yang K, Yoo J, Nie W, Xu S. PMID: 32728239.
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37 Fields:
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Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization. J Chem Phys. 2020 Feb 28; 152(8):084106.
Li Y, Maldonado-Lopez D, Ríos Vargas V, Zhang J, Yang K. PMID: 32113342.
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5 Fields:
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Strain engineering and epitaxial stabilization of halide perovskites. Nature. 2020 01; 577(7789):209-215.
Chen Y, Lei Y, Li Y, Yu Y, Cai J, Chiu MH, Rao R, Gu Y, Wang C, Choi W, Hu H, Wang C, Li Y, Song J, Zhang J, Qi B, Lin M, Zhang Z, Islam AE, Maruyama B, Dayeh S, Li LJ, Yang K, Lo YH, Xu S. PMID: 31915395.
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57 Fields:
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Size effects and odd-even effects in MoS2 nanosheets: first-principles studies. Phys Chem Chem Phys. 2017 Nov 15; 19(44):29927-29933.
Joo PH, Cheng J, Yang K. PMID: 29087416.
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1 Fields:
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Comparison Studies of Interfacial Electronic and Energetic Properties of LaAlO3/TiO2 and TiO2/LaAlO3 Heterostructures from First-Principles Calculations. ACS Appl Mater Interfaces. 2017 Mar 01; 9(8):7682-7690.
Cheng J, Luo J, Yang K. PMID: 28139115.
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1 Fields:
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High-mobility two-dimensional electron gas in SrGeO3- and BaSnO3-based perovskite oxide heterostructures: an ab initio study. Phys Chem Chem Phys. 2016 Nov 23; 18(46):31924-31929.
Wang Y, Tang W, Cheng J, Nazir S, Yang K. PMID: 27844082.
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4 Fields:
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First-Principles Prediction of Two-Dimensional Electron Gas Driven by Polarization Discontinuity in Nonpolar/Nonpolar AHfO3/SrTiO3 (A = Ca, Sr, and Ba) Heterostructures. ACS Appl Mater Interfaces. 2016 Nov 23; 8(46):31959-31967.
Cheng J, Nazir S, Yang K. PMID: 27800684.
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3 Fields:
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High-Throughput Design of Two-Dimensional Electron Gas Systems Based on Polar/Nonpolar Perovskite Oxide Heterostructures. Sci Rep. 2016 10 06; 6:34667.
Yang K, Nazir S, Behtash M, Cheng J. PMID: 27708415; PMCID: PMC5052574.
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4 Fields:
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Polarization effects on the interfacial conductivity in LaAlO3/SrTiO3 heterostructures: a first-principles study. Phys Chem Chem Phys. 2016 Mar 07; 18(9):6831-8.
Behtash M, Nazir S, Wang Y, Yang K. PMID: 26878205.
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4 Fields:
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Nb and Ta layer doping effects on the interfacial energetics and electronic properties of LaAlO3/SrTiO3 heterostructure: first-principles analysis. Phys Chem Chem Phys. 2016 Jan 28; 18(4):2379-88.
Nazir S, Behtash M, Cheng J, Luo J, Yang K. PMID: 26562134.
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4 Fields:
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Energetic stability, oxidation states, and electronic structure of Bi-doped NaTaO3: a first-principles hybrid functional study. Phys Chem Chem Phys. 2016 Jan 14; 18(2):857-65.
Joo PH, Behtash M, Yang K. PMID: 26646215.
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Creating Two-Dimensional Electron Gas in Nonpolar/Nonpolar Oxide Interface via Polarization Discontinuity: First-Principles Analysis of CaZrO3/SrTiO3 Heterostructure. ACS Appl Mater Interfaces. 2016 Jan 13; 8(1):390-9.
Nazir S, Cheng J, Yang K. PMID: 26649746.
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6 Fields:
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Interface Energetics and Charge Carrier Density Amplification by Sn-Doping in LaAlO3/SrTiO3 Heterostructure. ACS Appl Mater Interfaces. 2015 Jul 08; 7(26):14294-302.
Nazir S, Cheng J, Behtash M, Luo J, Yang K. PMID: 26062403.
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1 Fields:
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Modulated two-dimensional charge-carrier density in LaTiO3-layer-doped LaAlO3/SrTiO3 heterostructure. ACS Appl Mater Interfaces. 2015 Mar 11; 7(9):5305-11.
Nazir S, Bernal C, Yang K. PMID: 25688656.
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4 Fields:
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First-principles characterization of the critical thickness for forming metallic states in strained LaAlO₃/SrTiO₃(001) heterostructure. ACS Appl Mater Interfaces. 2014 Dec 24; 6(24):22351-8.
Nazir S, Yang K. PMID: 25486683.
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6 Fields: