Recent content by new_986

Dear Trurle Thanks for the reply I am working on Perovskites semiconductor crystal theoretically, my software doesn't break symmetry automatically, I can increase to very high pressures with the same phase (e.g. cubic) Do have any idea about Perovskites please ?? Thanks again Nawzad

hello everybody does always phase undergoes transition when a pressure applied on a crystal ?even when the temperature is constant? and can pressure be increased without increasing temperature for a crystal? best regards Nawzad

Hello dear Thanks for replying For example , for cubic provskite CsPbBr3 https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b01577 Nawzad

why band gap reduces when pressure increased for provskite compounds ? Nawzad

Kohn-Sham Eigen values? Hi everybody... I have read about Density functional theory and Kohn-Sham theorem, I have found in many references that the Kohn-Sham Eigen values have no physically meaning, except the highest Eigen value has been proved by the Sham and Kohn as the Chemical potential...

Thanks dears a lot

Thanks Mr. useful nucleus.. There is no implementation for Murnghan equation in ABINIT, anyway, could you please recommend me a reference about any three above ways thanks a lot and best regards

Murnaghan equation for lattice parameters? Hi everybody... I'm trying to determine lattice constant (a) for BN by calculating the total energy for different values of a using ABINIT, then chose the one which correspond the minimum value of energy, Is this convenient way to determine a ...

Thanks Dear

I've done a correction of band gap using GW approximation but I still have no idea about the physical reason of the discontinuity of the KS band gap

Reciprocal lattice? Hi everybody... I'm read about the band structure and the dispersion curve,I've got informations about the reciprocal lattice and how we determine it, but what I want to know why we use the reciprocal lattice in band structure calculations? thanks

Thanks Dear Matterwave, could you please recommend me a reference what explain the basics of QM? I'm sorry if I bother you...

Hi everybody... I have two questions about what I couldn't understand in quantum physics: 1- could anyone tell me please what is different between wavefunctions, eigenfunctions and eigen states? 2- what is different between Operator and eigenvalue? thanks a lot

"The Eigen states can be expressed in the form of Slater determinant" this is what I saw in the following reference: " J. Kohanoff and N. Gidopoulos , Density functional theory: basics, new trends and applications (January 31, 2002). I thing this means the same what I said, If I'm wrong...

Dear DrDu... The Kohn-sham represent the wave function determined by the Slater which known as Slater determinant which is also used in Hartree-Fock method to overcome the symmetry of the electrons am I right? If this is true, Is this means the Slater determinant does not represent the...