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Bing Xiao, Ph.D. - Publications

Affiliations: 
Physics Temple University, Philadelphia, PA, United States 
Area:
density-functional theory of electronic structure
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55 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Liu H, Bai X, Ning J, Hou Y, Song Z, Ramasamy A, Zhang R, Li Y, Sun J, Xiao B. Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus, and thermophysical properties of 3d, 4d, and 5d transition metals. The Journal of Chemical Physics. 160. PMID 38189614 DOI: 10.1063/5.0176415  0.521
2021 Zhang Y, Furness JW, Xiao B, Sun J. Erratum: "Subtlety of TiO phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error" [J. Chem. Phys. 150, 014105 (2019)]. The Journal of Chemical Physics. 154: 049902. PMID 33514091 DOI: 10.1063/5.0041363  0.458
2021 Chen L, Li Y, Xiao B, Gao Y, Wang J, Yi D, Wang Z, Zhao S. Chemical bonding, thermodynamic stability and mechanical strength of Ni3Ti/α-Al2O3 interfaces by first-principles study Scripta Materialia. 190: 57-62. DOI: 10.1016/J.Scriptamat.2020.08.021  0.319
2020 Bai X, Li Y, Xiao B, Rao Y, Liang H, He L, Feng J. Structural, mechanical, electronic properties of refractory Hf–Al intermetallics from SCAN meta-GGA density functional calculations Materials Chemistry and Physics. 254: 123423. DOI: 10.1016/J.Matchemphys.2020.123423  0.405
2019 Jing Z, Wang H, Feng X, Xiao B, Ding Y, Wu K, Cheng Y. Superior Thermoelectric Performance of Ordered Double Transition Metal MXenes: CrTiCT (T = -OH or -F). The Journal of Physical Chemistry Letters. PMID 31507188 DOI: 10.1021/Acs.Jpclett.9B01827  0.322
2019 Zhang Y, Furness JW, Xiao B, Sun J. Subtlety of TiO phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error. The Journal of Chemical Physics. 150: 014105. PMID 30621425 DOI: 10.1063/1.5055623  0.544
2019 Chen L, Li Y, Xiao B, Zheng Q, Gao Y, Zhao S, Wang Z. First-principles calculation on the adhesion strength, fracture mechanism, interfacial bonding of the NiTi (111)//α-Al2O3 (0001) interfaces Materials & Design. 183: 108119. DOI: 10.1016/J.Matdes.2019.108119  0.326
2017 Ding Y, Xiao B, Tang G, Hong J. Transport Properties and High Thermopower of SnSe2: A Full Ab-Initio Investigation Journal of Physical Chemistry C. 121: 236. DOI: 10.1021/Acs.Jpcc.6B11467  0.311
2017 Li YF, Xiao B, Sun L, Gao YM, Cheng YH. A theoretical study of dielectric tensor, Born effective charges, LO-TO splitting and infrared response of Al4SiC4 and Al4Si2C5 Journal of Alloys and Compounds. 692: 713-719. DOI: 10.1016/J.Jallcom.2016.09.114  0.303
2016 Zahedi E, Xiao B, Shayestefar M. First-Principles Investigations of the Structure, Electronic, and Optical Properties of Mullite-Type Orthorhombic Bi2M4O9 (M = Al(3+), Ga(3+)). Inorganic Chemistry. PMID 27139249 DOI: 10.1021/Acs.Inorgchem.6B00330  0.336
2016 Li YF, Xiao B, Sun L, Gao YM, Cheng YH. Phonon optics, thermal expansion tensor, thermodynamic and chemical bonding properties of Al4SiC4 and Al4Si2C5: a first-principles study Rsc Advances. 6: 43191-43204. DOI: 10.1039/C6Ra05749G  0.374
2016 Ding Y, Chen M, Xiao B. Anisotropy in lattice thermal conductivity tensor of bulk hexagonal-MT2 (M = W, Mo and T = S and Se) by first principles phonon calculations Rsc Advances. 6: 7817-7828. DOI: 10.1039/C5Ra25090K  0.336
2016 Li YF, Xiao B, Gao YM, Cheng YH. Theoretical study of anisotropic structural, electronic, mechanical and thermodynamic properties of rare-earth (R = Y, La) oxysulfides Computational Materials Science. 125: 154-167. DOI: 10.1016/J.Commatsci.2016.08.050  0.368
2015 Patra A, Xiao B, Perdew JP. Short-range cut-off of the summed-up van der waals series: rare-gas dimers. Topics in Current Chemistry. 365: 53-80. PMID 25896440 DOI: 10.1007/128_2015_625  0.657
2015 Ding Y, Xiao B. Thermal expansion tensors, Gruneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations Rsc Advances. 5: 18391-18400. DOI: 10.1039/C4Ra16966B  0.351
2015 Zahedi E, Xiao B. DFT study of structural, elastic properties and thermodynamic parameters of Bi2S3 under hydrostatic pressures Computational Materials Science. 101: 301-312. DOI: 10.1016/J.Commatsci.2015.02.005  0.363
2014 Feng J, Xiao B. Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06. The Journal of Physical Chemistry Letters. 5: 1278-82. PMID 26274484 DOI: 10.1021/Jz500480M  0.349
2014 Feng J, Shian S, Xiao B, Clarke DR. First-principles calculations of the high-temperature phase transformation in yttrium tantalate Physical Review B. 90: 94102. DOI: 10.1103/Physrevb.90.094102  0.347
2014 Xiao B, Sun J, Ruzsinszky A, Perdew JP. Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutile VO2 Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.085134  0.626
2014 Ding Y, Xiao B. Anisotropic elasticity, sound velocity and thermal conductivity of TiO2 polymorphs from first principles calculations Computational Materials Science. 82: 202-218. DOI: 10.1016/J.Commatsci.2013.09.061  0.321
2013 Hao P, Sun J, Xiao B, Ruzsinszky A, Csonka GI, Tao J, Glindmeyer S, Perdew JP. Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 9: 355-63. PMID 26589038 DOI: 10.1021/Ct300868X  0.668
2013 Sun J, Xiao B, Fang Y, Haunschild R, Hao P, Ruzsinszky A, Csonka GI, Scuseria GE, Perdew JP. Density functionals that recognize covalent, metallic, and weak bonds. Physical Review Letters. 111: 106401. PMID 25166685 DOI: 10.1103/Physrevlett.111.106401  0.621
2013 Sun J, Haunschild R, Xiao B, Bulik IW, Scuseria GE, Perdew JP. Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence. The Journal of Chemical Physics. 138: 044113. PMID 23387574 DOI: 10.1063/1.4789414  0.636
2013 Xiao B, Sun J, Ruzsinszky A, Feng J, Haunschild R, Scuseria GE, Perdew JP. Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.184103  0.635
2013 Fang Y, Xiao B, Tao J, Sun J, Perdew JP. Ice phases under ambient and high pressure: Insights from density functional theory Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.214101  0.652
2013 Feng J, Xiao B, Zhou R, Pan W. Electronic and magnetic properties of double perovskite slab-rocksalt layer rare earth strontium aluminates natural superlattice structure Journal of Applied Physics. 113: 143907. DOI: 10.1063/1.4800561  0.33
2013 Feng J, Xiao B, Zhou R, Pan W. Thermal expansion and conductivity of RE2Sn2O7 (RE = La, Nd, Sm, Gd, Er and Yb) pyrochlores Scripta Materialia. 69: 401-404. DOI: 10.1016/J.Scriptamat.2013.05.030  0.344
2013 Sun L, Gao Y, Xiao B, Li Y, Wang G. Anisotropic elastic and thermal properties of titanium borides by first-principles calculations Journal of Alloys and Compounds. 579: 457-467. DOI: 10.1016/J.Jallcom.2013.06.119  0.356
2013 Feng J, Xiao B, Zhou R, Pan W. Anisotropy in elasticity and thermal conductivity of monazite-type REPO4 (RE = La, Ce, Nd, Sm, Eu and Gd) from first-principles calculations Acta Materialia. 61: 7364-7383. DOI: 10.1016/J.Actamat.2013.08.043  0.363
2012 Ruzsinszky A, Sun J, Xiao B, Csonka GI. A meta-GGA Made Free of the Order of Limits Anomaly. Journal of Chemical Theory and Computation. 8: 2078-87. PMID 26593840 DOI: 10.1021/Ct300269U  0.548
2012 Sun J, Xiao B, Ruzsinszky A. Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation. The Journal of Chemical Physics. 137: 051101. PMID 22894323 DOI: 10.1063/1.4742312  0.557
2012 Xiao B, Sun J, Ruzsinszky A, Feng J, Perdew JP. Structural phase transitions in Si and SiO 2 crystals via the random phase approximation Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.094109  0.613
2012 Xie X, Cheng Y, Wu K, Xiao B. Study on α-β quartz phase transition and its effect on dielectric properties Journal of Applied Physics. 111: 104116. DOI: 10.1063/1.4722217  0.334
2012 Feng J, Xiao B, Zhou R, Pan W. Thermal expansions of Ln2Zr2O7 (Ln = La, Nd, Sm, and Gd) pyrochlore Journal of Applied Physics. 111: 103535. DOI: 10.1063/1.4722174  0.318
2012 Feng J, Xiao B, Zhou R, Pan W, Clarke DR. Anisotropic elastic and thermal properties of the double perovskite slab–rock salt layer Ln2SrAl2O7 (Ln=La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure Acta Materialia. 60: 3380-3392. DOI: 10.1016/J.Actamat.2012.03.004  0.346
2011 Feng J, Xiao B, Qu ZX, Zhou R, Pan W. Mechanical properties of rare earth stannate pyrochlores Applied Physics Letters. 99: 201909. DOI: 10.1063/1.3659482  0.372
2011 Xiao B, Feng J, Zhou CT, Jiang YH, Zhou R. Mechanical properties and chemical bonding characteristics of Cr7C3 type multicomponent carbides Journal of Applied Physics. 109: 23507. DOI: 10.1063/1.3532038  0.324
2011 Feng J, Xiao B, Wan C, Qu Z, Zhou R, Pan W. Electronic and elastic properties of a double perovskite slab–rocksalt layer of Eu2SrAl2O7 investigated by LSDA+U Solid State Communications. 151: 1326-1330. DOI: 10.1016/J.Ssc.2011.06.025  0.36
2011 Feng J, Xiao B, Chen J, Du Y, Yu J, Zhou R. Stability, thermal and mechanical properties of PtxAly compounds Materials & Design. 32: 3231-3239. DOI: 10.1016/J.Matdes.2011.02.043  0.376
2011 Li Y, Gao Y, Xiao B, Min T, Yang Y, Ma S, Yi D. The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations Journal of Alloys and Compounds. 509: 5242-5249. DOI: 10.1016/J.Jallcom.2011.02.009  0.336
2011 Li Y, Gao Y, Xiao B, Min T, Ma S, Yi D. Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface Applied Surface Science. 257: 5671-5678. DOI: 10.1016/J.Apsusc.2014.06.179  0.329
2011 Feng J, Xiao B, Wan CL, Qu ZX, Huang ZC, Chen JC, Zhou R, Pan W. Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7 (Ln = La, Pr, Nd, Sm, Eu and Gd) pyrochlore Acta Materialia. 59: 1742-1760. DOI: 10.1016/J.Actamat.2010.11.041  0.369
2010 Xiao B, Feng J, Zhou CT, Xing JD, Xie XJ, Cheng YH, Zhou R. The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory Physica B-Condensed Matter. 405: 1274-1278. DOI: 10.1016/J.Physb.2009.11.064  0.365
2010 Li Y, Gao Y, Fan Z, Xiao B, Yue Q, Min T, Ma S. First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds Physica B: Condensed Matter. 405: 1011-1017. DOI: 10.1016/J.Physb.2009.10.045  0.32
2010 Li Y, Gao Y, Xiao B, Min T, Fan Z, Ma S, Xu L. Theoretical study on the stability, elasticity, hardness and electronic structures of W–C binary compounds Journal of Alloys and Compounds. 502: 28-37. DOI: 10.1016/J.Jallcom.2010.04.184  0.335
2009 Xiao B, Xing JD, Feng J, Zhou CT, Li YF, Su W, Xie XJ, Cheng YH. A comparative study of Cr7C3, Fe3C and Fe2B in cast iron both from ab initio calculations and experiments Journal of Physics D. 42: 115415. DOI: 10.1088/0022-3727/42/11/115415  0.397
2009 Feng J, Xiao B, Chen JC, Zhou CT. Theoretical study on the stability and electronic property of Ag2SnO3 Solid State Sciences. 11: 259-264. DOI: 10.1016/J.Solidstatesciences.2008.04.015  0.373
2009 Feng J, Chen JC, Xiao B, Zhou CT, Hong ZJ, Zhou R. Stability, thermodynamic and mechanical properties of the compounds in the Ag–Sn–O system Physica B-Condensed Matter. 404: 2461-2467. DOI: 10.1016/J.Physb.2009.05.004  0.333
2009 Zhou C, Xiao B, Feng J, Chen J, Zhou R, Xing J, Li Y. The stability and elastic constants of X2Ni3Si (X=Ti, Mo and W): The novel ternary metal silicides Physica B: Condensed Matter. 404: 1701-1704. DOI: 10.1016/J.Physb.2009.02.007  0.369
2009 Zhou CT, Xiao B, Feng J, Xing JD, Xie XJ, Chen YH, Zhou R. First principles study on the elastic properties and electronic structures of (Fe, Cr)3C Computational Materials Science. 45: 986-992. DOI: 10.1016/J.Commatsci.2009.01.002  0.364
2009 Zhou CT, Xing JD, Xiao B, Feng J, Xie XJ, Chen YH. First principles study on the structural properties and electronic structure of X2B (X = Cr, Mn, Fe, Co, Ni, Mo and W) compounds Computational Materials Science. 44: 1056-1064. DOI: 10.1016/J.Commatsci.2008.07.035  0.328
2008 Xiao B, Xing JD, Feng J, Li YF, Zhou CT, Su W, Xie XJ, Chen YH. Theoretical study on the stability and mechanical property of Cr7C3 Physica B-Condensed Matter. 403: 2273-2281. DOI: 10.1016/J.Physb.2007.12.012  0.369
2008 Xiao B, Xing JD, Ding SF, Su W. Stability, electronic and mechanical properties of Fe2B Physica B-Condensed Matter. 403: 1723-1730. DOI: 10.1016/J.Physb.2007.10.014  0.383
2008 Xiao B, Feng J, Zhou CT, Xing JD, Xie XJ, Chen YH. First principles study on the electronic structures and stability of Cr7C3 type multi-component carbides Chemical Physics Letters. 459: 129-132. DOI: 10.1016/J.Cplett.2008.05.072  0.357
2007 Xiao B, Feng J, Chen J, Yu L. Crystal structures and electronic properties of MC2 (M=Mg, Ca, Sr, Ba) by comparative studies based on ab-initio calculations Chemical Physics Letters. 448: 35-40. DOI: 10.1016/J.Cplett.2007.09.052  0.351
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