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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

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    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

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  2. 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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    Please login to answer the question.

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