One‐centre exchange potentials in a crystal (TiC)

Abstract

A method of constructing the exchange potential in a crystal as a superposition of effective one-centre exchange potentials is considered. Avaraging is used over atomio wave functions located on different lattice sites. The results obtained are compared with atomic exchange potentials calculated by the Slater approximation and by averaging the exchange term in the atomic Hartree-Fock equation. B pa6oie PaCCMOTpeHa BOaMOWEOCTb IIOCTpOeFIEl R 06MeHHOrO n0TeHUHana B TeHUHaJIOB, IIyTeM YCpeWeFIkiX X I 0 ELTOMWM BOJIHOBbIM @YHKUHFIM, qeHTpHpOBaH-Kpm-ranne B mine cynepnoamm e@@emmmsx onHoueaTposMx O~M~H H M X no-H~I M Ha paannusmax yanax perueTm. IIonynemme peaynmam cpaBmsawrcH c aT0M-n O~M~H H~I M H noTemwanam, pacmTaHmMH B n p u 6 n~x e~i~~ Cna~epa, H nyTeM ycpejmemuz o 6~e~~o r o noTemuiana B ypamemu XapTpH-OoHa EJIX aToMa.

Average replicated T-matrix approximation: valence band of non-crystalline metallic alloys

“…Both Hartree and exchange-correlation potentials are some functional of ρ α (r) i. e., the single-site density of electron gas. For the case of a disordered system, we find ρ α (r) within Mattheis method [11] used in a series of works [13,12,14] applying the partial PCF and according to its definition…”

The Influence of Inculcational and Substitutional Impurities on the Electronic Properties of Transition Metal Refractory Carbides and Nitrides and Their Solid Solutions

“…For cubic solid solutions Nb,Mo, -xC, (x = 0.98,0.89,0.80, 0.55,O.ll; y = 0.96, 0.93, 0.85 and 0.71, respectively), the X-ray emission NbL,, 15, MoLp, Is, and MOM,,., spectra were obtained in [95, 961 and used to analyze the changes in the occupation of outer metal states, when the alloy composition is varied. First attempts of a theoretical description of the electron energy spectra of ternary alloys TIC-VC, Tic-ZrC [97], and MoN-NbN [98] were made basing on the rigid band model. The results obtained were used for the estimation of T, in the ternary nitride solid solution MoN-NbN.…”