Hello Kenneth, a very important factor in the thermal conductivity of such a compound would be the mass disorder of the B and C phase. This effect is not included in the simple calculation that you are doing. The simple possible way to tackle this problem, and one that is actually implemented in the d3q codes, is to consider B and C as if they where two different isotopes.
In the input.TK file you set isotopic_disorder = .true. and then after the namelist you specify the "isotopes" by hand: ISOTOPES A natural B isotopes 2 mass_of_B (1-x) mass_of_C x For example, let's say your material is GaAs_(0.9)Sb_(0.1) ISOTOPES Ga natural As isotopes 2 74.922 0.9 121.76 0.1 Masses are in Dalton units (mass of C^12 = 12) -- Lorenzo Paulatto - Paris On Mar 8 2022, at 5:49 pm, kenneth senados <kenneth.sena...@ustp.edu.ph> wrote: > Dear qe and d3q experts, > > I have a clarification with the d3q for thermal conductivity. > > Supposed I have a system i.e., A2B1-xCx where A,B and C are atoms of a > material and I did a VCA for this atom for x=0.2. > > I then do a pw.x, then a ph.x then a d3q.x calculation to get the thermal k. > Is it correct that the calculated k is for the A2B0.8C0.2? > > What about if I include the isotope scattering? Do I specify also below > > B isotopes 2 > Mass(B) 0.8 > Mass(C) 0.2 > > or is the input above not necessary? > > Thanks, > > Ken > Disclaimer: > The information in this electronic message is privileged and confidential, > intended only for use of the individual or entity named as addressee and > recipient. If you are not the addressee indicated in this message (or > responsible for delivery of the message to such person), you may not copy, > use, disseminate or deliver this message. In such case, you should > immediately delete this e-mail and notify the sender by reply e-mail. Please > advise immediately if you or your employer do not consent to Internet e-mail > for messages of this kind. Opinions, conclusions and other information > expressed in this message are not given, nor endorsed by and are not the > responsibility of USTP unless otherwise indicated by an authorized > representative of USTP independent of this > message._______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
