[Pw_forum] how to calculate binding energy of NaBiO3

[Saif Ullah]

I'm not aware of the system under study, but if it is a new material, then
one should calculate phonons to check the stability.

If the system is already synthesized and you are studying the effect of
doping/adsorption, then binding/formation/cohesive/adsorption energy(ies)
is(are) enough.

Also, keep in mind that the value (-/+) depends on the order of the
equation.

Regards
Saif
Dept. Physics, UFJF, Brazil

On Tue, Nov 14, 2017 at 8:26 AM, Rajesh <creativeidleminds at gmail.com> wrote:

> Dear Saif Ullah,
> The negative value of binding energy is not enough to predict stability?
> Why do we need phonon calculations for that?
>
> On Tue, Nov 14, 2017 at 2:37 PM, Saif Ullah <kiterunner7 at gmail.com> wrote:
>
>> Dear,
>>
>> Ebin = Etot - ENi - EBi - 3EO
>>
>> Or depends on how you write.
>>
>> For stability, you need to calculate phonons.
>>
>> Regards
>> Saif
>> Dept. Physics, UFJF, Brazil
>>
>> On 14 Nov 2017 6:51 am, "Sudha Priyanka" <sudhapriyanga24 at gmail.com>
>> wrote:
>>
>>> Can anyone suggest how to calculate binding energy of my crystal NaBiO3 by
>>> using Quantum Espresso?
>>>
>>> I have successfully completed the SCF of NaBiO3 using GGA-PBE. I have
>>> checked the SCF file and found the energy value : -333.03842 Ry/unit cell.
>>>
>>> I have performed total energy calculation of isolated atoms Na, Bi and O
>>> and found energy value as -192.232097 Ry, -141.20403847 Ry, -126.84166 Ry
>>> respectively.
>>>
>>> Now, please guide me how to calculate the binding energy of NaBiO3.
>>>
>>> Also I would like to know what should be the binding energy value for a
>>> crystal to be stable? It should be positive or negative value?
>>>
>>> Please suggests formula to calculate binding energy for this perovskite
>>> and suggest me some link or any related papers.
>>>
>>> Your help will be appreciated
>>>
>>> Thanks in advance
>>>
>>> Sudha Priyanka
>>>
>>>
>>>
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>>
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