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Ashish Agrawal

Bulk Si eff. mass vs. biaxial Strain

Hello there,

I was simulating Strain sweep on Bulk Si. I applied biaxial strain from -0.015 to 0.015 in 001 direction. I am interested in hole effective mass change as a function of strain. For the HH effmass vs. strain data, the eff mass for strain=0 is 1/2 of the bulk case (0.049m0) as given in literature. Can anyone tell me if I am doing anything wrong? I expect to see bulk HH and LH mass for strain=0 and I am not getting that for any direction. Please help.

Thank you

Sicnerely Yours, Ashish

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2 Responses

  1. 0 Like 0 Dislike

    Denis Areshkin

    Hello Ashish,

    Thank you for bug report. After running your case I observe the bug you described: For Unstrained Bulk:

    Evhh Gamma (0,0,0) 100 0.2759 —- Evhh Gamma (0,0,0) 110 0.5809 —- Evhh Gamma (0,0,0) 111 0.7340 —-

    For Bulk Strained in 001 direction by epsilon = 0.0001 Strain is defined as FREE FORM

    Evhh Gamma (0,0,0) 100 0.2567 —- Evhh Gamma (0,0,0) 110 0.2567 —- Evhh Gamma (0,0,0) 111 0.2410 —-

    For Bulk Strained in 001 direction by epsilon = 0.0001 Strain is defined as UNIAXIAL

    Evhh Gamma (0,0,0) 100 0.2567 —- Evhh Gamma (0,0,0) 110 0.2567 —- Evhh Gamma (0,0,0) 111 0.2411 —-

    Currently Band Structure Lab undergoes complete replacement (both computational engine and interface), but I will forward this info to the developer of current version of BSL (Abhijeet Paul) because he may be able to fix it sooner.

    Best Regards,

    Denis Areshkin

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  2. 0 Dislike

    Denis Areshkin

    This duplicates the previous reply, but with line breaks


    Hello Ashish, Thank you for bug report. After running your case I observe the bug you described:


    For Unstrained Bulk:
    Evhh Gamma (0,0,0) 100 0.2759 —-
    Evhh Gamma (0,0,0) 110 0.5809 —-
    Evhh Gamma (0,0,0) 111 0.7340 —-


    For Bulk Strained in 001 direction by epsilon = 0.0001 Strain is defined as FREE FORM


    Evhh Gamma (0,0,0) 100 0.2567 —-
    Evhh Gamma (0,0,0) 110 0.2567 —-
    Evhh Gamma (0,0,0) 111 0.2410 —-


    For Bulk Strained in 001 direction by epsilon = 0.0001
    Strain is defined as UNIAXIAL

    Evhh Gamma (0,0,0) 100 0.2567 —-
    Evhh Gamma (0,0,0) 110 0.2567 —-
    Evhh Gamma (0,0,0) 111 0.2411 —-


    Currently Band Structure Lab undergoes complete replacement (both computational engine and interface), but I will forward this info to the developer of current version of BSL (Abhijeet Paul) because he may be able to fix it sooner.

    Best Regards,

    Denis Areshkin

    Reply Report abuse

    Please login to answer the question.