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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