Journals
Under Review & To be submitted
11. Kamil Czelej, Aleksei Koshevarnikov, Sai Mu and Chris G. Van de Walle “Transition metal – related quantum emitters in wurtzite AlN and GaN”
10. S. Richter, S. Knight,O.Bulancea-Lindvall, Sai Mu, P. Kuh ̈ne, M. Stokey, A. Ruder, V. Rindert, V. Ivady, I. Abrikosov, Chris Van de Walle, M. Schubert, and V. Darakchieva,“High-field/high- frequency electron spin resonances of Fe-doped β-Ga2O3 by Terahertz generalized ellipsometry: monoclinic-symmetry effects"
9. Sai Mu, Mark Turiansky, Chris G. Van de Walle, "Role of lattice vibrations on gallium vacancy formation in monoclinic Ga2O3"
8. Sai Mu, Chris G. Van de Walle, “First-principles study of halide shallow defects in β-(AlxGa1−x)2O3 alloys"
7. Sai Mu, M. Turiansky, S. Karbasizadeh, M. Swift, Chris G. Van de Walle, “First-principles study of the binding energy and hyperfine interaction of shallow donor states of β-Ga2O3"
6.Yubi Chen, Rongying Jin, Bolin Liao†, Sai Mu†, “Thermoelectric Transport in Weyl Semimetal BaMnSb2: a first-principles study" arXiv:2403.00997
5. Xuecong Wang, Sai Mu, “Prospect of increasing the Néel temperature of Cr2O3 through 4d and 5d transition metal defects"
4. Wayne Cheng-Wei Huang, Sai Mu, Gevin von Witte, Yanshuo Li, Felix Kurtz, Kai Rossnagel, Jan Gerrit Horstmann, and Claus Ropers, “Ultrafast optical switching to a heterochiral charge-density wave state"
3. Haoxiang Li, A. Said, J. Q. Yan, D. M. Mandrus, H. N. Lee, S. Mu, Yongqiang Cheng, Tom Berlijn, S. Okamoto, Gabor B. Halasz, and H. Miao, "Divergence of Majorana-Phonon Scattering in Kitaev Quantum Spin Liquid"
2. Ryotaro Okabe, Abhijatmedhi Chotrattanapituk, Artittaya Boonkird, Nina Andrejevic, Xiang Fu, Tess Smidt, Tommi S. Jaakkola, Qichen Song, Thanh Nguyen, Nathan Drucker, S. Mu, Bolin Liao, Yongqiang Cheng, and Mingda Li, “Virtual Node Graph Neural Network for Full Phonon Prediction"
1. Long Cheng, Jingxian Zhang, Mingrui Bao, Qun Yang, Genhao Liang, Jia Liu, Fei Ye, Qing Wang,Hui Li, Guanglei Cheng, Jian-Min Zuo, Jian Shen, Sai Mu,† Wenbo Wang,† Xiaofang Zhai,† "Crafting spin chirality in asymmetric SrRuO3 double unit-cell" († corresponding)
2024
58. Jie Xing, Sai Mu, Eun Sang Choi, and Rongying Jin, “Field-induced magnetic orders in an effective spin-1/2 triangular-lattice antiferromagnet CsNdSe2" Commun. Mater., in press (2024)
57. A. J. E. Rowberg, Sai Mu, and Chris G. Van de Walle, “First-principles study of hydrogen- and oxygen-related complexes in ScN" J. Appl. Phys. 135, 125701 (2024) [DOI]
56. S. Karbasizadeh, Sai Mu, M. Turiansky, Chris G. Van de Walle, “Transition metal impurities as shallow donors in β-Ga2O3" Phys. Status Solidi Rapid Res. Lett. (2024) [DOI]
2023
55. Mengen Wang, Sai Mu, Chris G. Van de Walle, “Surface reconstructions on bare and hydrogenated β-Ga2O3 surfaces: Implications for growth" Phys. Rev. Mater. 7, 064603 (2023) [DOI].
54. Mengen Wang, Sai Mu, James S. Speck, Chris G. Van de Walle, “First-principles study of twin boundaries and stacking faults in β-Ga2O3" Adv. Mater. Interfaces 23003, 18 (2023) [DOI].
53. Shuozhi Xu, Abdullah Al Mamun, S. Mu, Yanqing Su, "Uniaxial deformation of nanowires in 16 refractory multi-principal element alloys" Journal of Alloys and Compounds 959, 170556 (2023) [DOI].
52 . Yaguang Dong, Sai Mu†, Xun Guo, Junfeng Han, Junxi Duan, Nannan Jia, Yunfei Xue, and Ke Jin†, “Transport properties of refractory high-entropy alloys with single-phase body-centered cubic structure" († corresponding) Scr. Mater. 231,115464 (2023)[DOI].
2022
51. Xun Li, S. Do, J. Yan, M. McGuire, G. Granroth, Sai Mu, T. Berlijn, V. Cooper, A, Christianson, L. Lindsay, “Phonons and phase symmetries in bulk CrCl3 from scattering measurements and theory" Acta Materialia 241, 118390 (2022) [DOI].
50. Sai Mu, Chris G. Van de Walle, “Phase stability of (AlxGa1−x)2O3 polymorphs: a first-principles study " Phys. Rev. Mater., 6, 104601, (2022). [DOI].
49. Mengen Wang, Sai Mu, Chris Van de Walle, “First-principles studies of diffusion in gallium oxide", Proc. of SPIE, 12002, 120020B-1 (2022) [DOI].
48. Sai Mu, M. Wang, J. Varley, J. Lyon, D. Wickramaratne, Chris G. Van de Walle, “Role of carbon and hydrogen in limiting n-type doping of monoclinic (AlxGa1−x)2O3" Phys. Rev. B, 105, 155201(2022) [DOI]
47. Joseph Casamento, Hyunjea Lee, Takuya Maeda, Ved Gund, Kazuki Nomoto, Len van Deurzen, Wesley Turne, Patrick Fay, Sai Mu, Chris Van de Walle, Amit Lal, Huili Xing, Debdeep Jena, “Epitaxial ScxAl1−xN on GaN exhibits attractive High-k dielectric properties" Appl. Phys. Lett. 120, 152901(2022)[DOI]
46. Sai Mu*, K. D. Dixit*, Xiaoping Wang, Douglas Abernathy, Stephen E. Nagler, Paula Lampen-Kelley, David Mandrus, C. G. Polanco, L. Liang, Y. Cheng, Arnab Banerjee and Tom Berlijn, “Searching Majorana Fermions in α-RuCl3 via phonons: the role of the third dimension" (* Equal Contribution) Phys. Rev. Res. 4, 013067 (2022) [DOI]
2021
45. Xiuli Yang, S Mu, Hongliang Shi, and Mao-Hua Du, “Theoretical studies of broadband absorption and emission spectra in zero-dimensional mixed-halide perovskite" J. Appl. Phys. 130, 203106 (2021) [DOI]
44. Jingjing Shi, Anusha Krishnan, A F M Anhar Uddin Bhuiyan, Yee Rui Koh, Kenny Huynh, Akhil Mauze, Sai Mu, Brian Foley, Ahmad Habib, Takeki Itoh, Yuewei Zhang, Zixuan Feng, Chao Yuan, Samuel Kim, W. Alan Doolittle, Chris Van de Walle, James S. Speck, Mark Goorsky, Patrick Hopkins, Hongping Zhao, Samuel Graham, "Thermal transport across Al-(AlxGa1-x)2O3 and Al-Ga2O3 interfaces" ASME 2021 International Technical Conference paper [DOI]
43. Mengen Wang, S. Mu, Chris G. Van de Walle, “Incorporation of Si and Sn donors in β-Ga2O3 through surface reconstructions" J. Appl. Phys. 130, 185703 (2021) (Editor's Pick) [DOI]
42. Sai Mu, Andrew J. E. Rowberg, Joshua Leveillee, Feliciano Giustino and Chris G. Van de Walle “First-principles study of electron transport in ScN", Phys. Rev. B, 104, 075118 (2021). [DOI]
41. A. J. E. Rowberg, Sai Mu, M. Swift and Chris G. Van de Walle, “Structural, electronic, and polarization properties of YN and LaN" , Phys. Rev. Mater., 5, 094602 (2021). [DOI]
40. Haochen Wang, Nicholas Adamski, Sai Mu and Chris G. Van de Walle "Piezeoelectric effect and polarization switching in Al1-xScxN" J. Appl. Phys, 130, 104101 (2021). (Editor's Pick) [DOI]
39. C. F. Li, K. N. Zhao, X.B. Liao, Z.Y Hu, L. Zhang, Y. Zhao, S. Mu, Y. Li. Y. Li, G. Van Tendeloo, C. Sun “Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes" Energy Storage Materials 36, 115 (2021)[DOI]
38. Hyun Seok Oh, Khorgolkhuu Odbadrakh, Yuji Ikeda, Sai Mu, Fritz Kormann, Chengjun Sun, Hye Sang Ahn, Kook Noh Yoon, Duancheng Ma, Cemal Cem Tasan, Takeshi Egami, and Eun Soo Park, "Lattice distortion and atomic-level pressure in 3d complex concentrated alloys", Acta Materilia 216, 117135 (2021) [DOI]
37. Jared M. Johnson, Hsien-Lien Huang, Mengen Wang, Sai Mu, Joel B. Varley, A F M Anhar Uddin Bhuiyan, Zixuan Feng, Nidhin Kurian Kalarickal, Siddharth Rajan, Hongping Zhao, Chris G. Van de Walle, and Jinwoo Hwang “Atomic scale investigation of aluminum incorporation, defects, and phase stability in β-(AlxGa1−x)2O3 films" APL Materials 9 051103 (2021). [DOI]
36. Mengen Wang, Sai Mu, Chris G. Van de Walle, “Adsorption and diffusion of aluminum on β-Ga2O3 (010) surfaces" ACS Appl. Mater. Interfaces 13 10650 (2021)[DOI]
2020
35. Sai Mu, H. Peelaers, Y. Zhang, M. Wang, and Chris G. Van de Walle, "Orientation-dependent band offsets between (AlxGa1−x)2O3 and Ga2O3", Appl. Phys. Lett. 117, 252104 (2020) (Editor's Pick) [DOI]
34. Sai Mu, M. Wang, H. Peelaers, Chris G. Van de Walle, “First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (AlxGa1−x)2O3 " APL Materials, 8, 091105 (2020) (Featured Article)[DOI]
33. Sai Mu*, R. J. Olsen*, B. Dutta*, L. Lindsay, G. D. Samolyuk, T. Berlijn, E. D. Specht, K. Jin, H. Bei, T. Hickel, B. C. Larson and G. M. Stocks, “Unfolding the complexity of phonon quasi-particle physics in disordered materials" (* Equal Contribution), npj Comput. Mater., 6, 4 (2020). [DOI]
32. Congli Sun, Xiaobin Liao, Fan-Jie Xia, Yan Zhao, Lei Zhang, Sai Mu, Shanshan Shi, Yanxi Li, Haoyang Peng, Tendeloo Gustaaf, Kangning Zhao, Jinsong Wu, “High Voltage Cycling Induced Thermal Vulnerability in Layered Lithium Transition Metal Oxides: Cation Loss and Oxygen Release Driven by Oxygen Vacancy Injection, ACS Nano, 14, 6181 (2020)" [DOI]
31. D. Billington, A.D.N. James, E.I. Harris-Lee, D. O’Neill, N. Tsuda, K. Toyoki, Y. Kotani, T. Nakamura, H. Bei, Sai Mu, G.D. Samolyuk, G.M. Stocks, J.A. Duffy, J.W. Taylor, S.R. Giblin, and S.B. Dugdale “Bulk and element specific magnetism of the medium and high entropy Cantor-Wu alloys" Phys. Rev. B. 102, 174405 (2020).[DOI]
30. Michael W. Swift, Hartwin Peelaers, Sai Mu, J. J. L. Morton, Chris G. Van de Walle, “Shallow donors in Silicon from first-principles: Hyperfine interaction, binding energy, and quadrupole coupling” npj Comput. Mater., 6, 181 (2020). [DOI]
29. D. Billington, A.D.N. James, E.I. Harris-Lee, D. O’Neill, N. Tsuda, K. Toyoki, Y. Kotani, T. Nakamura, H. Bei, Sai Mu, G.D. Samolyuk, G.M. Stocks, J.A. Duffy, J.W. Taylor, S.R. Giblin, and S.B. Dugdale “Bulk and element specific magnetism of the medium and high entropy Cantor-Wu alloys" Phys. Rev. B 102, 174405 (2020) [DOI]
28. Mengen Wang, Sai Mu, Chris G. Van de Walle, “Role of Ga and In Adatoms in the epitaxial growth of the β-Ga2O3", Phys. Rev. B 102, 035303 (2020) [DOI]
27. Lisha Fan, Xiang Gao, Thomas O. Farmer, Dongkyu Lee, Er-Jia Guo, Sai Mu, Kai Wang, Michael R. Fitzsimmons, Matthew F. Chisholm, Thomas Z. Ward, Gyula Eres and Ho Nyung Lee, "Vertically Aligned Single-Crystalline CoFe2O4 Nanobrush Architectures with High Magnetization and Tailored Magnetic Anisotropy", Nanomaterials, 10, 472 (2020) [DOI]
26. H. C. Robarts, T. E. Millichamp, D. A. Lagos, J. Laverock, D. Billington, J. A. Duffy, D. O’Neill, S. R. Giblin, J. W. Taylor, G. Kontrym-Sznajd, M. Samsel-Czekala, H. Bei, S. Mu, G. D. Samolyuk, G. M. Stocks, and S. B. Dugdale, “Extreme Fermi surface smearing in a maximally disordered alloys" ,Phys. Rev. Lett., 124, 046402 (2020)[Editors' suggestion] [DOI]
25. A. D. Christianson, V. R. Fanelli, L. Lindsay, S. Mu, M. C. Rahn, D. G. Mazzone, A. H. Said, F. Ron- ning, E. D. Bauer, J. M. Lawrence “Phonons, Q-dependent Kondo spin fluctuations, and 4 f /phonon resonance in YbAl3" Phys. Rev. B, 102, 205135 (2020).
2019
24. Sai Mu, H. Peelaers, C. G. Van de Walle, “Enhanced lattice thermal conductivity of ordered monoclinic AlGaO3 alloys", Appl. Phys. Lett., 115, 242103 (2019) [DOI]
23. G. D. Samolyuk, C. C. Homes, A. F. May, S. Mu, K. Jin, H. Bei, G. M. Stocks, B. C. Sales, “Prediction of the Optical Conductivity of metal alloys with residual resistivities near or above the Mott-Ioffe-Regel Limit", Phys. Rev. B, 100, 075128 (2019). [DOI]
22. Sai Mu, S. Wimmer, S. Mankovsky, H. Ebert, G. M. Stocks “Influence of local lattice distortions on electrical transport of refractory high entropy alloys", Scr. Mater. 170, 189 (2019). [DOI]
21. H. S. Oh, S. J. Kim, K. Odbadrakh, W. H. Ryu, K. N. Yoon, Sai Mu, F. Körmann, Y. Ikeda, C. C. Tasan, D. Raabe, T. Egami, E. S. Park, “Engineering atomic-level complexity in high-entropy and complex concentrated alloys", Nat. Commun. 10, 2090 (2019). [DOI]
20. Sai Mu, K. D. Belashchenko, “Influence of strain and chemical substitution on the magnetic anisotropy of antiferromagnetic Cr2O3: an ab-initio study", Phys. Rev. Mater. 3, 034405 (2019). [DOI]
19. M. A. McGuire, T. Pandey, S. Mu, and D. S. Parker, “Ferromagnetic spin-1/2 dimers with strong anisotropy in MoCl5", Chem. Mater. 31, 2952, (2019). [DOI]
18. Sai Mu, R. P. Hermann, S. Gorsse, H. Zhao, M. E. Manley, R. S. Fishman, L. Lindsay, “Phonons, magnons and lattice thermal transport in antiferromagnetic semiconductor MnTe" Phys. Rev. Mater. 3 (2), 025403, (2019). [DOI]
17. Sai Mu, J. Yin, G. D. Samolyuk, S. Wimmer, Z. Pei, M. Eisenbach, S. Mankovsky, H. Ebert and G. M. Stocks, “Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn alloy ", Phys. Rev. Mater. 3, 014411, (2019). [DOI]
16. Sai Mu, G. D. Samolyuk, S. Wimmer, M. C. Troparevsky, S. Khan, S. Mankovsky, H. Ebert and G. M. Stocks, “Uncovering electron scattering mechanisms in alloys possessing extreme disorder", npj Comput. Mater. 5,1, (2019). [DOI]
2018
15. Sai Mu, Zongrui Pei, Xianglin Liu, G. M. Stocks, “Electronic transport and phonon properties of maximally disordered alloys: from binaries to high entropy alloys", J. Mater. Res. 33, 2857 (2018).[DOI] [invited review]
14. D. Meyers, K. Nakatsukasa, Sai Mu, L. Hao, J. Yang, Y. Cao, G. Fabbris, H. Miao, J. Pelliciari, D. McNally, M. Dantz, E. Paris, E. Karapetrova, Yongseong Choi, D. Haskel, Jian Liu, Thorston Schmitt, S. Johnston, Tom Berlijn, and M. P. M. Dean, “Decoupling carrier concentration and electron-phonon coupling in oxide heterostructures" Phys. Rev. Lett. 121, 236802, (2018). [DOI]
13. Z. Pei, M. Eisenbach, S. Mu, and G. M. Stocks, “Error controlling of the combined Cluster-Expansion and Wang-Landau Monte-Carlo method and its application to FeCo", Comput. Phys. Communs. 235,95, (2018). [DOI]
12. G. D. Samolyuk, Sai Mu, A. F. May, B. C. Sales, S. Wimmer, S. Mankovsky, H. Ebert, G. M. Stocks, “Temperature dependent electronic transport in concentrated solid solutions of the 3d-transition metals Ni, Fe, Co and Cr from first principles", Phys. Rev. B 98,165141, (2018). [DOI]
11. Xin Zhang, Sai Mu, Yang Liu, Jian Luo, Jian Zhang, Alpha T. N’Diaye, Axel Enders, and Peter A. Dowben, “The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)2]", Z. Phys. Chem. 232(4), 445 (2018). [DOI]
10. D. Li, Z. Xiao, S. Mu, F. Wang, Y. Liu, J. Song, X. Huang, L. Jiang, J. Xiao, L. Liu, S. Ducharme, B. Cui, X. Hong, L. Jiang, J. Silvain, and Y. Lu, “A Facile Space-Confined Solid-Phase Sulfurization Strategy for Growth of High-Quality Ultrathin Molybdenum Disulfide Single Crystals", Nano Lett.18(3), 2021 (2018). [DOI]
2017
9. L K Béland, A Tamm, S. Mu, G. D Samolyuk, Y. N Osetstky, A Aabloo, A Caro, M Klintenberg, R. E Stoller, “Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr",Comput. Phys. Commun. 219, 11 (2017).[DOI]
8. F. X. Zhang, K. Jin, S. Zhao, S. Mu, H. Bei, J. C. Liu, H. Z. Xue, D. Popov, C.Park, G. M. Stocks, W. J. Weber, Y. Zhang, “X-ray absorption investigation of local structural disorder in Ni1-xFex (x=0.10,0.20, 0.35 and 0.5) alloys", J. Appl. Phys. 121, 165105, (2017). [DOI]
2016
7. K. Jin, Sai Mu, K. An, W. Porter, G. Samolyuk, G. M. Stocks and H. Bei, “Thermophysical properties of Ni-containing single-phase concentrated solid solution alloys", Mater. Des. 117, 185 (2016). [DOI]
6. Sumit Beniwal, Xin Zhang, Sai Mu, Patrick Rosa, Guillaume Chastanet, Jean-Francois Letard, Jing Liu, George E. Sterbinsky, Dario A. Arena, Peter A. Dowben, Axel Enders, “ Substrate-induced spin state locking of the [Fe(H2 B(pz)2 )2 (bipy)] spin crossover complex", J. Phys.: Condens. Matter. 28,206002 (2016). [DOI]
2015
5. K. D. Belashchenko, J. Weerasinghe, Sai Mu, B. Pujari, “Spectral signatures of thermal spin disor- der and excess Mn in half-metallic NiMnSb", Phys. Rev. B 91, 180408(R) (2015) [rapid communication].[DOI]
4. Xin Zhang, Sai Mu, Tatiana Palamarciuc, Patrick Rosa, Jean-Francois Letard, Jing Liu, Dario Arena, Bernard Doudin, Peter A. Dowben, “Complexities in the molecular spin crossover transition", J. Phys. Chem. C 119 (28), 16293 (2015). [DOI]
3. Sai Mu, K. D. Belashchenko, “Strategies for increasing the Néel temperature of magnetoelectric Fe2TeO6", J. Phys.: Condens. Matter. 27, 022203 (2015) [fast track communication]. [DOI]
2014
2. Sai Mu, A. L. Wysocki, K. D. Belashchenko, “First-principles microscopic model of exchange-driven magnetoelectric response with application to Cr2O3", Phys. Rev. B 89, 174413 (2014). [DOI]
2013
1. Sai Mu, A. L. Wysocki, K. D. Belashchenko, “Effect of substitutional doping on the Néel temperature of Cr2O3", Phys. Rev. B 87, 054435 (2013). [DOI]