Guo, G. Y., Ishibashi, S., Tamura, T., Terakura, K.
{\it Ab initio} investigations of the full static dielectric response and Born effective charge of BN nanotubes (BN-NTs) have been performed for the first time using finite electric field method. It...
Noncollinear magnetism in distorted perovskite compounds (2003)
Solovyev, I. V., Hamada, N., Terakura, K.
Using results of the band structure calculations in the local-spin-density approximation we demonstrate how the crystal distortions affect the magnetic structure of orthorhombically distorted...
Anomalous Hall Effect and Magnetic Monopoles in Momentum-Space (2003)
Fang, Z., Nagaosa, N., Takahashi, K. S., Asamitsu, A., Mathieu, R., Ogasawara, T., ...
Efforts to find the magnetic monopole in real space have been made in cosmic rays and in accelerators, but up to now there is no firm evidence for its existence due to the very heavy mass $\sim...
On charge and orbital ordering in La0.5Sr1.5MnO4 (2001)
Mahadevan, Priya, Terakura, K., Sarma, D. D.
Using first principle band structure calculations, we critically examine results of resonant x-ray scattering experiments which is believed to directly probe charge and orbital ordering. Considering...
Spin, charge and orbital ordering in La0.5Sr1.5MnO4 (2001)
Mahadevan, Priya, Terakura, K., Sarma, D. D.
We have analyzed the experimental evidence of charge and orbital ordering in La0.5Sr1.5MnO4 using first principles band structure calculations. Our results suggest the presence of two types of Mn...
Convergent recursive O(N) calculations for ab initio tight-binding (2001)
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a...
Fang, Z., Terakura, K., Kanamori, J.
Double perovskites Sr$_2$FeMO$_6$ (M=Mo and Re) exhibit significant colossal magnetoresistance even at room temperature due to the high Curie Temperature (419K and 401K). However, such a high Curie...
Water at supercritical conditions: A first principles study (2001)
Boero, M., Terakura, K., Ikeshoji, T., Liew, C. C., Parrinello, M.
Car-Parrinello simulation of water at supercritical conditions (2000)
Boero, M., Terakura, K., Ikeshoji, T., Liew, C. C., Parrinello, M.
Ab initio simulation of phase transitions and dissociation of H2S at high pressure (2000)
Rousseau, R., Boero, M., Bernasconi, M., Parrinello, M., Terakura, K.
Low-Temperature Spin Dynamics of Doped Manganites: roles of Mn-t2g and eg and O-2p states (1999)
Mahadevan, Priya, Solovyev, I. V., Terakura, K.
The low-temperature spin dynamics of doped manganites have been analyzed within a tight-binding model, the parameters of which are estimated by mapping the results of ab initio density functional...
Optical Investigations of Charge Gap in Orbital Ordered La1/2Sr3/2MnO4 (1999)
Jung, J. H., Ahn, J. S., Noh, T. W., Lee, Jinhyoung, Yu, Jaejun, Moritomo, Y., ...
Temperature and polarization dependent electronic structure of La1/2Sr3/2MnO4 were investigated by optical conductivity analyses. With decreasing temperature, for E//ab, a broad mid-infrared (MIR)...
Static structure and dynamical correlations in high pressure H2S. (1999)
Rousseau, R., Boero, M., Bernasconi, M., Parrinello, M., Terakura, K.
Inverse versus Normal NiAs Structure as High-Pressure Phase of FeO and MnO (1997)
Fang, Z., Terakura, K., Sawada, H., Miyazaki, T., Solovyev, I.
The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure...
Anisimov, V. I., Elfimov, I. S., Korotin, M. A., Terakura, K.
The electronic structure of the doped manganites Pr$_{1-x}$Ca$_x$MnO$_3$ was calculated by the LSDA+U method which takes into account the local Coulomb interaction between d-electrons of transition...
Sarma, DD, Shanthi, N, Barman, SR, Hamada, N, Sawada, H, Terakura, K
It is shown that the local spin-density approximation describes well electronic structures of perovskite $LaMO_3$ (M = Mn, Fe, Co, Ni) for the ground-state and single-electron excited-state...
Sarma, DD, Shanthi, N, Barman, SR, Hamada, N, Sawada, H, Terakura, K
It is shown that the local spin-density approximation describes well electronic structures of perovskite $LaMO_3$ (M = Mn, Fe, Co, Ni) for the ground-state and single-electron excited-state...
The method of calculating the Greenian by use of an overcomplete set of functions which was developed previously by the authors is applied to dilute alloys of Ni containing non-transition elements as...
The method of calculating the Greenian by use of an overcomplete set of functions which was developed previously by the authors is applied to dilute alloys of Ni containing non-transition elements as...
The method of calculating the Greenian by use of an overcomplete set of functions which was developed previously by the authors is applied to dilute alloys of Ni containing non-transition elements as...