calculation of the e-p interaction coefficient in QE is available in metals only.
But I also found some papers which used QE package to calculate GaAs, Si, Ge, Graphene, etc, which are semiconductor or semimetal. [PRL, 99, 236405, 2007 - GaAs, GaP, http://prl.aps.org/abstract/PRL/v99/i23/e236405 Phys. of the Solid State, 51 1110 (2009) - Si, http://www.springerlink.com/content/c0g804860348r072/ PRB, 81, 121412(R) (2010), - Graphene, http://prb.aps.org/abstract/PRB/v81/i12/e121412 PRB, 84, 035201 (2011) - Ge, http://prb.aps.org/abstract/PRB/v84/i3/e035201 ] To do this calculation (e-p deformation potential for semiconductors), do we have to go inside the code? Or can we calculate those materials (GaAs or Graphene) with the current version of QE? Also, can we expect any possibility for higher order coupling (the second or higher order coupling, to see multi-phonon absorption or emission)? Any comment or suggestion would be appreciated. Many Thanks in advance. Seungha Shin Heat Transfer Physics Laboratory, Mechanical Engineering University of Michigan at Ann Arbor ------=_NextPart_000_0384_01CCD9F9.8EBA9B60 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable <html xmlns:v=3D"urn:schemas-microsoft-com:vml" = xmlns:o=3D"urn:schemas-microsoft-com:office:office" = xmlns:w=3D"urn:schemas-microsoft-com:office:word" = xmlns:x=3D"urn:schemas-microsoft-com:office:excel" = xmlns:m=3D"http://schemas.microsoft.com/office/2004/12/omml"; = xmlns=3D"http://www.w3.org/TR/REC-html40";><head><META = HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; = charset=3Dus-ascii"><meta name=3DGenerator content=3D"Microsoft Word 12 = (filtered medium)"><style><!-- /* Font Definitions */ @font-face {font-family:"Cambria Math"; panose-1:2 4 5 3 5 4 6 3 2 4;} @font-face {font-family:"Malgun Gothic"; panose-1:2 11 5 3 2 0 0 2 0 4;} @font-face {font-family:Calibri; panose-1:2 15 5 2 2 2 4 3 2 4;} @font-face {font-family:"\@Malgun Gothic"; panose-1:2 11 5 3 2 0 0 2 0 4;} /* Style Definitions */ p.MsoNormal, li.MsoNormal, div.MsoNormal {margin-top:0in; margin-right:0in; margin-bottom:10.0pt; margin-left:0in; line-height:115%; font-size:11.0pt; font-family:"Calibri","sans-serif";} a:link, span.MsoHyperlink {mso-style-priority:99; color:blue; text-decoration:underline;} a:visited, span.MsoHyperlinkFollowed {mso-style-priority:99; color:purple; text-decoration:underline;} span.EmailStyle17 {mso-style-type:personal-compose; font-family:"Calibri","sans-serif"; color:windowtext;} .MsoChpDefault {mso-style-type:export-only;} @page WordSection1 {size:8.5in 11.0in; margin:1.0in 1.0in 1.0in 1.0in;} div.WordSection1 {page:WordSection1;} --></style><!--[if gte mso 9]><xml> <o:shapedefaults v:ext=3D"edit" spidmax=3D"1026" /> </xml><![endif]--><!--[if gte mso 9]><xml> <o:shapelayout v:ext=3D"edit"> <o:idmap v:ext=3D"edit" data=3D"1" /> </o:shapelayout></xml><![endif]--></head><body lang=3DEN-US link=3Dblue = vlink=3Dpurple><div class=3DWordSection1><p class=3DMsoNormal>Dear all, = <o:p></o:p></p><p class=3DMsoNormal>From the ‘user guide’ = and some previous posts in forum, I see that the calculation of the e-p = interaction coefficient in QE is available in metals only. = <o:p></o:p></p><p class=3DMsoNormal>But I also found some papers which = used QE package to calculate GaAs, Si, Ge, Graphene, etc, which are = semiconductor or semimetal. <o:p></o:p></p><p class=3DMsoNormal>[PRL, = 99, 236405, 2007 – GaAs, GaP, <a = href=3D"http://prl.aps.org/abstract/PRL/v99/i23/e236405";>http://prl.aps.o= rg/abstract/PRL/v99/i23/e236405</a> <o:p></o:p></p><p = class=3DMsoNormal> Phys. of the Solid State, 51 1110 (2009) – = Si, <a = href=3D"http://www.springerlink.com/content/c0g804860348r072/";>http://www= .springerlink.com/content/c0g804860348r072/</a> <o:p></o:p></p><p = class=3DMsoNormal>PRB, 81, 121412(R) (2010), - Graphene, <a = href=3D"http://prb.aps.org/abstract/PRB/v81/i12/e121412";>http://prb.aps.o= rg/abstract/PRB/v81/i12/e121412</a> <o:p></o:p></p><p = class=3DMsoNormal>PRB, 84, 035201 (2011) – Ge, <a = href=3D"http://prb.aps.org/abstract/PRB/v84/i3/e035201";>http://prb.aps.or= g/abstract/PRB/v84/i3/e035201</a> ]<o:p></o:p></p><p = class=3DMsoNormal>To do this calculation (e-p deformation potential for = semiconductors), do we have to go inside the code? <o:p></o:p></p><p = class=3DMsoNormal>Or can we calculate those materials (GaAs or Graphene) = with the current version of QE? <o:p></o:p></p><p = class=3DMsoNormal>Also, can we expect any possibility for higher order = coupling (the second or higher order coupling, to see multi-phonon = absorption or emission)?<o:p></o:p></p><p class=3DMsoNormal>Any comment = or suggestion would be appreciated. Many Thanks in advance. = <o:p></o:p></p><p class=3DMsoNormal><o:p> </o:p></p><p = class=3DMsoNormal>Seungha Shin<o:p></o:p></p><p class=3DMsoNormal>Heat = Transfer Physics Laboratory, Mechanical Engineering<o:p></o:p></p><p = class=3DMsoNormal>University of Michigan at Ann Arbor<o:p></o:p></p><p = class=3DMsoNormal><o:p> </o:p></p></div></body></html> ------=_NextPart_000_0384_01CCD9F9.8EBA9B60--
