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hanzhou7830金蟲 (正式寫手)
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[求助]
求助采用DFT+U計(jì)算NaNbO3加U后帶隙變小
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| 用CASTEP中GGA+U方法計(jì)算NaNbO3的能帶,發(fā)現(xiàn)隨著U值的增大帶隙反而變小,不加U時(shí)得到的帶隙2.46 eV, Nb 4d 的U=2.5時(shí)帶隙變?yōu)?.6左右,一般+U不是使帶隙增大嗎?帶隙變小是+U不適合該體系嗎,有+U帶隙變小的可能嗎,求有經(jīng)驗(yàn)者指教,非常感謝! |
金蟲 (正式寫手)
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能量收斂標(biāo)準(zhǔn)1e-6 輸入文件.param如下: comment : CASTEP calculation from Materials Studio task : SinglePoint xc_functional : PBE spin_polarized : true spin : 0 opt_strategy : Default page_wvfns : 0 cut_off_energy : 450.000000000000000 grid_scale : 2.000000000000000 finite_basis_corr : 0 elec_energy_tol : 1.000000000000000e-006 max_scf_cycles : 500 fix_occupancy : false metals_method : dm mixing_scheme : Pulay mix_charge_amp : 0.500000000000000 mix_spin_amp : 2.000000000000000 mix_charge_gmax : 1.500000000000000 mix_spin_gmax : 1.500000000000000 mix_history_length : 20 nextra_bands : 52 smearing_width : 0.100000000000000 spin_fix : 6 calculate_ELF : false calculate_stress : false popn_calculate : true 輸入文件.cell如下: %BLOCK LATTICE_CART 7.785699844360352 0.000000000000000 0.000000000000000 0.000000000000000 5.585949897766113 0.000000000000003 0.000000000000000 -0.000000000000003 5.655119895935059 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC O -0.2806900143623352 0.5370600223541258 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至尊木蟲 (文壇精英)

金蟲 (正式寫手)
至尊木蟲 (文壇精英)

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