Effects of diverse metal adsorptions on the electronic and optical properties of the β-Si3N4 (2 0 0) surface: A first-principles study

[1]  Yi Zhang,et al.  Adsorption and dissociation of H 2 S on Rh(100) surface by First-principle study , 2017 .

[2]  Jiamu Cao,et al.  Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study , 2016 .

[3]  H. Graaf,et al.  DFT study of electron affinity of alkali metal termination on clean and oxygenated β-Si3N4 , 2015 .

[4]  Shiping Huang,et al.  The effect of electric field on Ti-decorated graphyne for hydrogen storage , 2014 .

[5]  Meng-Sheng Liao,et al.  Assessment of dispersion corrections in DFT calculations on large biological systems , 2012 .

[6]  P. Bowen,et al.  Atomistic modeling of dopant segregation in α-alumina ceramics: Coverage dependent energy of segregation and nominal dopant solubility , 2011 .

[7]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[8]  R. Ahuja,et al.  Structural, electronic and energetic properties of water adsorbed on β-Si3N4 (0 0 0 1) surface: First-principles calculations , 2010 .

[9]  P. Umari,et al.  First-principles investigation of electronic, structural, and vibrational properties of a-Si 3 N 4 , 2009 .

[10]  Z. Sha,et al.  Electronic structures of β-Si3N4(0001)/Si(111) interfaces: Perfect bonding and dangling bond effects , 2009 .

[11]  Arrigo Calzolari,et al.  Water Adsorption on Nonpolar ZnO(101̅0) Surface: A Microscopic Understanding , 2009 .

[12]  S. Pennycook,et al.  First-principles study of rare earth adsorption at {beta}-Si{sub 3}N{sub 4} interfaces , 2008 .

[13]  Yuanqiang Tan,et al.  Study of oxygen adsorption on β-Si3N4(0001) by the density functional theory , 2006 .

[14]  Ulrike Diebold,et al.  Steps on anatase TiO2(101) , 2006, Nature materials.

[15]  V. Bermudez.  Theoretical study of the electronic structure of the Si3N4(0001) surface , 2005 .

[16]  Tso-Ping Ma,et al.  Making silicon nitride film a viable gate dielectric , 1998 .

[17]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[18]  R. Katz.  High-Temperature Structural Ceramics , 1980, Science.