If the rectangular unit cell is taken with the following unit vectors: a1 = (sqrt(3)* a, 0, 0) a2=(0, 3*a, 0) a3=(0, 0, c), where a is the lattice constant of graphene sheet, the line along Gamma-> Y (0.0, 0.5, 0.0) in the BZ of rectangular unit cell is parallel to the line along Gamma-M' (0.0, 0.5, 0.0) in the BZ of a hexagonal unit cell, also the line along Gamma->X(0.5, 0.0, 0.0) in the BZ of rectangular unit cell is parallel to the line along Gamma->K(2/3, -1/3, 0) in the BZ of a hexagonal unit cell. The high symmetry k points for hexagonal unit cell cannot be directly used in the band structure calculation of a rectangular unit cell. Where even after applying strain the CM min and the VB max remain at the K points of the BZ, and the bandstructure is shown for theĬould you kindly make a script so as to map the points M' and K' correctly? Or do we have to use hexagonal cell only? It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. Li, Phys Rev B., 85, 235407(2012) (DOI: 10.1103/PhysRevB.85.235407) L-glutamine is an optically active form of glutamine having L-configuration. (I have also verified it by simulating uniaxial strain for the hexagonal and the rectangular unit cells using the override script mentioned, and the results clearly show the mapping of G-M-K-G path no longer holds. To override the symmetry points, then the mapping would not be accurate. lattice vectors of the crystal in the Cartesian coordinate system. This is more true for the strained case as the symmetry points G-M-K-G and G-M'-K'-G (Fig-1) would no longer be equivalent in such a case. Supercell applies a 3x3 matrix operation to a unit cell to make a supercell structure. Looking at the structure i feel the process of mapping the symmetry points for the rectangular supercell to the G-M-K-G path for hexagonal may not be equivalent to the G-M-K-G path of the original hexagonal unit cell. Shows the CB minima and the VB maxima for the unstrained case somewhere between the G and M points. Zeng, Physical Chemistry Chemical Physics : PCCP 14, 13035 (2012). 3a), due to insufficient sites for nucleating new atomic rows (Ding et al., 2009 Frank, 1974). we simulate v y of a growing graphene grain with a rectangular supercell of a width w and find that a decrease of w yields a smaller v y especially in the region of small w (Fig. The band structure of strained monolayer MoS2 in rectangular unit cell in the paper by A deviation starts to build up once graphene climbs over the cones tip.
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