- Cited by 34
Andersen, O. K. Saha-Dasgupta, T. Tank, R. W. Arcangeli, C. Jepsen, O. and Krier, G. 2000. Electronic Structure and Physical Properies of Solids. Vol. 535, Issue. , p. 3.
Vitos, L. Skriver, H.L. Johansson, B. and Kollár, J. 2000. Application of the exact muffin-tin orbitals theory: the spherical cell approximation. Computational Materials Science, Vol. 18, Issue. 1, p. 24.
Landrum, Gregory A. and Dronskowski, Richard 2000. Orbitale als Ausgangspunkt des Magnetismus: von Atomen über Moleküle zu ferromagnetischen Legierungen. Angewandte Chemie, Vol. 112, Issue. 9, p. 1598.
Dronskowski, Richard Korczak, Karol Lueken, Heiko and Jung, Walter 2002. Chemically Tuning between Ferromagnetism and Antiferromagnetism by Combining Theory and Synthesis in Iron/Manganese Rhodium Borides. Angewandte Chemie International Edition, Vol. 41, Issue. 14, p. 2528.
Vitos, Levente Korzhavyi, Pavel A and Johansson, Börje 2002. Modeling of alloy steels. Materials Today, Vol. 5, Issue. 10, p. 14.
Johansson, B. Vitos, L. and Korzhavyi, P.A. 2003. Chemical composition–elastic property maps of austenitic stainless steels. Solid State Sciences, Vol. 5, Issue. 6, p. 931.
Vitos, L. Abrikosov, I. A. and Johansson, B. 2005. Complex Inorganic Solids. p. 339.
Pourovskii, L. V. Ruban, A. V. Vitos, L. Ebert, H. Johansson, B. and Abrikosov, I. A. 2005. Fully relativistic spin-polarized exact muffin-tin-orbital method. Physical Review B, Vol. 71, Issue. 9,
Landa, A. Klepeis, J. Söderlind, P. Naumov, I. Velikokhatnyi, O. Vitos, L. and Ruban, A. 2006. Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures. Journal of Physics and Chemistry of Solids, Vol. 67, Issue. 9-10, p. 2056.
Kádas, K. Nabi, Z. Kwon, S.K. Vitos, L. Ahuja, R. Johansson, B. and Kollár, J. 2006. Surface relaxation and surface stress of 4d transition metals. Surface Science, Vol. 600, Issue. 2, p. 395.
Alling, B. Ruban, A. V. Karimi, A. Peil, O. E. Simak, S. I. Hultman, L. and Abrikosov, I. A. 2007. Mixing and decomposition thermodynamics ofc−Ti1−xAlxNfrom first-principles calculations. Physical Review B, Vol. 75, Issue. 4,
Hu, Q. M. Yang, R. Lu, J. M. Wang, L. Johansson, B. and Vitos, L. 2007. Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations. Physical Review B, Vol. 76, Issue. 22,
Lee, Changhoon Whangbo, Myung-Hwan and Köhler, Jürgen 2008. Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt2, LiPt, and Li2Pt. Journal of Computational Chemistry, Vol. 29, Issue. 13, p. 2154.
Köhler, Jürgen and Whangbo, Myung-Hwan 2008. Late transition metal anions acting as p-metal elements. Solid State Sciences, Vol. 10, Issue. 4, p. 444.
Hu, Qing-Miao Kádas, Krisztina Hogmark, Sture Yang, Rui Johansson, Börje and Vitos, Levente 2008. Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory. Journal of Applied Physics, Vol. 103, Issue. 8, p. 083505.
Alling, B. Ekholm, M. and Abrikosov, I. A. 2008. Energetics and magnetic impact of3d-metal doping of the half-metallic ferromagnet NiMnSb. Physical Review B, Vol. 77, Issue. 14,
Delczeg-Czirjak, E. K. Delczeg, L. Ropo, M. Kokko, K. Punkkinen, M. P. J. Johansson, B. and Vitos, L. 2009. Ab initiostudy of the elastic anomalies in Pd-Ag alloys. Physical Review B, Vol. 79, Issue. 8,
Delczeg-Czirjak, E. K. Delczeg, L. Punkkinen, M. P. J. Johansson, B. Eriksson, O. and Vitos, L. 2010. Ab initiostudy of structural and magnetic properties of Si-dopedFe2P. Physical Review B, Vol. 82, Issue. 8,
Al-Zoubi, N. Punkkinen, M.P.J. Johansson, B. and Vitos, L. 2011. Influence of magnesium on hydrogenated ScAl1−xMgx alloys: A theoretical study. Computational Materials Science, Vol. 50, Issue. 10, p. 2848.
Delczeg-Czirjak, E. K. Nurmi, E. Kokko, K. and Vitos, L. 2011. Effect of long-range order on elastic properties of Pd0.5Ag0.5alloy from first principles. Physical Review B, Vol. 84, Issue. 9,
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We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schrödinger equation for a MT potential. In the screened KKR method, the eigenvectors CRL,i are given as the non-zero solutions, and the energies ε i as those for which such solutions can be found, of the linear homogeneous equations: , where Ka (ε) is the screened KKR matrix. The screening is specified by the boundary condition that, when a screened spherical wave is expanded in spherical harmonics Y R′L′ (ȓR′) about its neighboring sites R′, then each component either vanishes at a radius, rR′=aR′L′, or is a regular solution at that site. When the corresponding “hard” spheres are chosen to be nearly touching, then the KKR matrix is usually short ranged and its energy dependence smooth over a range of order 1 Ry around the centre of the valence band. The KKR matrix, K (εν), at a fixed, arbitrary energy turns out to be the negative of the Hamiltonian, and its first energy derivative, K (εν), to be the overlap matrix in a basis of kinked partial waves, φ RL (εν, r R ), each of which is a partial wave inside the MT-sphere, tailed with a screened spherical wave in the interstitial, or taking the other point of view, a screened spherical wave in the interstitial, augmented by a partial wave inside the sphere. When of short range, K (ε) has the two-centre tight-binding (TB) form and can be generated in real space, simply by inversion of a positive definite matrix for a cluster. The LMTOs, χ RL (εν), are smooth orbitals constructed from φ RL (εν, r R ) and φ RL (εν, r R ), and the Hamiltonian and overlap matrices in the basis of LMTOs are expressed solely in terms of K (εν) and its first three energy derivatives. The errors of the single-particle energies ε i obtained from the Hamiltonian and overlap matrices in the φ(εν)- and χ(εν) bases are respectively of second and fourth order in ε i – ε i . Third-generation LMTO sets give wave functions which are correct to order ε i – εν, not only inside the MT spheres, but also in the interstitial region. As a consequence, the simple and popular formalism which previously resulted from the atomic-spheres approximation (ASA) now holds in general, that is, it includes downfolding and the combined correction. Downfolding to few-orbital, possibly short-ranged, low-energy, and possibly orthonormal Hamiltonians now works exceedingly well, as is demonstrated for a high-temperature superconductor. First-principles sp 3 and sp 3 d 5 TB Hamiltonians for the valence and lowest conduction bands of silicon are derived. Finally, we prove that the new method treats overlap of the potential wells correctly to leading order and we demonstrate how this can be exploited to get rid of the empty spheres in the diamond structure.
Hide All1 Korringa, M., Physica 13, 392 (1947);Kohn, W. and Rostoker, J., Phys. Rev. 94, 1111 (1954).2 Andersen, O.K., Postnikov, A.V., and Savrasov, S. Yu., in Applications of Multiple Scattering Theory to Materials Science, eds. Butler, W.H., Dederichs, P.H., Gonis, A., and Weaver, R.L., MRS Symposia Proceedings No. 253 (Materials Research Society, Pittsburgh, 1992) p 37.3 Andersen, O.K., Jepsen, O., and Krier, G. in Lectures on Methods of Electronic Structure Calculations, edited by Kumar, V., Andersen, O.K., and Mookerjee, A. (World Scientific Publishing Co., Singapore, 1994), pp. 63–124.4 Zeller, R., Dederichs, P.H., Ujfalussy, B., Szunyogh, L., and Weinberger, P., Phys. Rev. B 52, 8807 (1995).5 Andersen, O.K., Solid State Commun. 13, 133 (1973);Andersen, O.K., Phys. Rev. B 12, 3060 (1975);Jepsen, O., Andersen, O.K., and Mackintosh, A.R., Phys. Rev. 12, 3084 (1975).6 Andersen, O.K. and Jepsen, O., Phys. Rev. Lett. 53, 2571 (1984).7 Skriver, H.L., The LMTO Method (Springer-Verlag, Berlin, 1984).8 Skriver, H.L. and Rosengaard, N.M., Phys. Rev. B 43, 9538 (1991);Turek, I., Drchal, V., Kudrnovsky, J., Sob, M., and Weinberger, P., Electronic Structure of Disordered Alloys, Surfaces, and Interfaces (Kluwer Academic Publishers, Boston/London/Dordrecht, 1997).9 Andersen, O.K., Jepsen, O. and Sob, M., in Lecture Notes in Physics: Electronic Band Structure and Its Applications, eds. Yussouff, M. (Springer-Verlag, Berlin, 1987).10 Lambrecht, W.R.L. and Andersen, O.K., Phys. Rev. B 34, 2439 (1986).11 Andersen, O.K., Pawlowska, Z. and Jepsen, O., Phys. Rev. B 34, 5253 (1986).12 Pettifor, D.G., J. Phys. F 7, 613 (1977);Pettifor, D.G., J. Phys. F 7, 1009 (1977);Pettifor, D.G., J. Phys. F 8, 219 (1978).13 Andersen, O.K. and Woolley, R.G., Mol. Phys. 26, 905 (1973).14 Haydock, R. in Solid State Physics 35 edited by Ehrenreich, H., Seitz, F., and Turnbull, D. (Springer Verlag, Berlin, 1980) p. 129.15 Nowak, H.J., Andersen, O.K., Fujiwara, T., Jepsen, O. and Vargas, P., Phys. Rev. B 44, 3577 (1991);Vargas, P., C., in Lectures on Methods of Electronic Structure Calculations, edited by Kumar, V., Andersen, O.K., and Mookerjee, A. (World Scientific Publishing Co., Singapore, 1994), pp. 147–191;Frota-Pessoa, S., Phys. Rev. B 36, 904 (1987);Bose, S.K., Jepsen, O., and Andersen, O.K., Phys. Rev. B 48, 4265 (1993).16 The Stuttgart TB-LMTO program, http://www.mpi-stuttgart.mpg.de17 Jepsen, O. and Andersen, O.K., Z. Phys. B 97, 35 (1995).18 Gunnarsson, O., Harris, J., and Jones, R.O., Phys. Rev. B 15, 3027 (1977);Weyrich, K.H., Solid State Commun. 54, 975 (1985);Springborg, M. and Andersen, O.K., J. Chem. Phys. 87, 7125 (1986);Methfessel, M., Phys. Rev. 38, 1537 (1988);Methfessel, M., Rodriguez, C.O., and Andersen, O.K., Phys. Rev. B 40, 2009 (1989); J. Wills (unpublished);Savrasov, S.Y., Phys. Rev. B 54, 16470 (1996).19 An exception is: Vitos, L., Kollar, J., and Skriver, H.L., Phys. Rev. B 49, 16694 (1994).20 Tank, R.W., Andersen, O. K., Krier, G., Arcangeli, C., and Jepsen, O. (unpublished).21 In order to make K positive-, rather than negative definite, we have defined K with the opposite sign as in Ref. 3.22 This neglects the high-order term23 Andersen, O. K., Jepsen, O., Liechtenstein, A. I., and Mazin, I. I.; Phys. Rev. B 49, 4145 (1994);Andersen, O. K., Liechtenstein, A. I., Jepsen, O., and Paulsen, F.; J. Phys. Chem. Solids 56, 1573 (1995).24 Saha-Dasgupta, T., Andersen, O. K., Krier, G., Arcangeli, C., Tank, R.W., Jepsen, O., and Dasgupta, I. (unpublished).25 Müller, T. F. A., Anisimov, V., Rice, T. M., Dasgupta, I., and Saha-Dasgupta, T. (unpublished) cond-mat/9802029.26 Savrasov, S. Y. and Andersen, O. K., Phys. Rev. Lett. 77, 4430 (1996).27 Chadi, D. J. and Cohen, M. L., phys. status solidi 68, 405 (1975).28 Cohen, R. E., Stixrude, L., and Wasserman, E., Phys. Rev. B 56, 8575 (1997).29 McMahan, A. K. and Klepeis, J. E., Phys. Rev. B 56, 12 250 (1997).30 Arcangeli, C., Andersen, O.K., and Tank, R.W. (unpublished).
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