Search Results - "Mirbt, S."

Small hole polaron in CdTe: Cd-vacancy revisited by Shepidchenko, A., Sanyal, B., Klintenberg, M., Mirbt, S.

“…The characteristics of electronic states of Cd-vacancies in CdTe, an important semiconductor for various technological applications, are under debate both from…”
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Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles by Lindström, A., Klintenberg, M., Sanyal, B., Mirbt, S.

“…The coexistence in Te-rich CdTe of substitutional Cl-dopants, ClTe, which act as donors, and Cd vacancies, VCd−1, which act as electron traps, was studied from…”
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Tailoring of defect levels by deformations: Te-antisite in CdTe by Shepidchenko, A, Mirbt, S, Sanyal, B, Håkansson, A, Klintenberg, M

“…The properties of the Te-antisite defect in the neutral state in CdTe were examined using ab initio calculations. The influence of three types of deformations…”
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Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP by CASTLETON, C. W. M, MIRBT, S

“…The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and…”
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Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces by Laukkanen, P, Punkkinen, M P J, Komsa, H-P, Ahola-Tuomi, M, Kokko, K, Kuzmin, M, Adell, J, Sadowski, J, Perälä, R E, Ropo, M, Rantala, T T, Väyrynen, I J, Pessa, M, Vitos, L, Kollár, J, Mirbt, S, Johansson, B

“…First-principles phase diagrams of bismuth-stabilized GaAs- and InP(100) surfaces demonstrate for the first time the presence of anomalous (2x1)…”
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Effect of the Mn clustering in (GaMn)N on the magnetic transition temperature by SANDRATSKII, L. M, BRUNO, P, MIRBT, S

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Relative concentration and structure of native defects in GaP by HÖGLUND, A, CASTLETON, C. W. M, MIRBT, S

“…The native defects in the compound semiconductor GaP have been studied using a pseudopotential density functional theory method in order to determine their…”
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Electronic structure and magnetism of diluted magnetic semiconductors—a first principles study by Sanyal, B., Mirbt, S.

“…We present first-principles electronic structure calculations within density functional theory using a plane-wave pseudopotential method for Mn-doped diluted…”
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Magnetic and electronic structure of (Ga 1-x Mn x )As by Bergqvist, Lars, Korzhavyi, Pavel A., Sanyal, B., Mirbt, S., Abrikosov, I. A., Nordstrom, L., Smirnova, E. A., Mohn, P., Svedlindh, P., Eriksson, O.

“…We present theoretical calculations of the magnetic and electronic structure of Mn-doped GaAs (in the zinc-blende structure). The magnetic properties are shown…”
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Increasing the equilibrium solubility of dopants in semiconductor multilayers and alloys by Höglund, A, Eriksson, O, Castleton, C W M, Mirbt, S

“…We have theoretically studied the possibility to control the equilibrium solubility of dopants in semiconductor alloys, by strategic tuning of the alloy…”
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Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant by Castleton, C. W. M., Höglund, A., Mirbt, S.

“…The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is…”
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Defect structure of Ga1-xMnxAs: A cross-sectional scanning tunneling microscopy study by MIKKELSEN, A, SANYAL, B, SADOWSKI, J, OUATTARA, L, KANSKI, J, MIRBT, S, ERIKSSON, O, LUNDGREN, E

“…We have studied the atomic scale structure of molecular beam epitaxy grown Ga1-xMnxAs compounds with various Mn concentrations by cross-sectional scanning…”
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Ab initio study of neutral vacancies in InP using supercells and finite size scaling by Castleton, C.W.M., Mirbt, S.

“…The formation energies and relaxed structures of the neutral vacancies in InP are calculated by planewave density functional theory, using supercells of 8, 64,…”
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Calculated oscillation periods of the interlayer coupling in Fe/Cr/Fe and Fe/Mo/Fe sandwiches by Mirbt, S, Niklasson, AM, Johansson, B, Skriver, HL

“…We have performed an ab initio study of the oscillation periods of the interlayer coupling in sandwiches of [100] layers of body centered cubic Cr,…”
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Hydrogen on III-V (110) surfaces: Charge accumulation and STM signatures by Castleton, C. W. M., Höglund, A., Göthelid, M., Qian, M. C., Mirbt, S.

“…The behavior of hydrogen on the 110 surfaces of III-V semiconductors is examined using ab initio density functional theory. It is confirmed that adsorbed…”
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A general rule for surface reconstructions of III-V semiconductors by MIRBT, S, MOLL, N, KLEY, A, JOANNOPOULOS, J. D

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First-principles calculations of Fe on GaAs(100) by Mirbt, S., Sanyal, B., Isheden, C., Johansson, Börje

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Calculated surface-energy anomaly in the 3d metals by ALDEN, M, SKRIVER, H. L, MIRBT, S, JOHANSSON, B

“…Local-spin-density theory and a Green's function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the…”
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Theoretical calculations of mobility enhancement in strained silicon by Dziekan, T., Zahn, P., Meded, V., Mirbt, S.

“…The conductivity enhancement of n -doped Si due to strain has been calculated by solving the Boltzmann equation within the relaxation-time approximation. For…”
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H placement in Cr(Mo,Fe)/V supercells : The origin of the dead layers by MEDED, V, MIRBT, S

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